2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

C138H69N13S — CID 138752084

IUPAC2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c2c2c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-n6c7ccccc7c7cc8c9ccccc9n9c%10c%11ccccc%11ccc%10c(c76)c89)nc6c5sc5ccccc56)cc4n4c5ccccc5c(cc2n1-c1ccc2c5c(cccc15)-c1nc5cc(-c6ccc7c(ccc8c7c7c9c%10ccccc%10n%10c%11ccccc%11c(cc7n8-c7ccc8c%11c(cccc7%11)-c7nccnc7-8)c9%10)c6)ccc5nc1-2)c34
InChIInChI=1S/C138H69N13S/c1-3-23-77-70(21-1)47-57-111-119(77)124-114(145(111)109-60-54-93-118-86(109)33-20-35-91(118)128-129(93)141-100-55-46-74(65-101(100)142-128)72-44-50-78-76(63-72)49-58-112-120(78)125-115(68-98-83-28-6-12-36-102(83)147-107-41-17-10-30-87(107)121(125)132(98)147)146(112)108-59-53-92-117-85(108)32-19-34-90(117)126-127(92)140-62-61-139-126)69-99-84-29-7-13-37-103(84)148-113-66-75(45-51-88(113)122(124)133(99)148)73-48-56-110-95(64-73)80-25-5-14-38-104(80)149(110)137-136-130(89-31-11-18-42-116(89)152-136)143-138(144-137)151-106-40-16-9-27-82(106)97-67-96-81-26-8-15-39-105(81)150-131-79-24-4-2-22-71(79)43-52-94(131)123(134(96)150)135(97)151/h1-69H
InChIKeyXDFIKCDXUOWHFX-UHFFFAOYSA-N
MW1941.23 g/mol
LogP35.81
Rot. Bonds6

About 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 138752084) has the molecular formula C138H69N13S and a molecular weight of 1941.23 g/mol. Its IUPAC name is 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID138752084
Molecular FormulaC138H69N13S
Molecular Weight1941.23 g/mol
Exact Mass1939.55
IUPAC Name2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)ccc1c2c2c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-n6c7ccccc7c7cc8c9ccccc9n9c%10c%11ccccc%11ccc%10c(c76)c89)nc6c5sc5ccccc56)cc4n4c5ccccc5c(cc2n1-c1ccc2c5c(cccc15)-c1nc5cc(-c6ccc7c(ccc8c7c7c9c%10ccccc%10n%10c%11ccccc%11c(cc7n8-c7ccc8c%11c(cccc7%11)-c7nccnc7-8)c9%10)c6)ccc5nc1-2)c34
InChIInChI=1S/C138H69N13S/c1-3-23-77-70(21-1)47-57-111-119(77)124-114(145(111)109-60-54-93-118-86(109)33-20-35-91(118)128-129(93)141-100-55-46-74(65-101(100)142-128)72-44-50-78-76(63-72)49-58-112-120(78)125-115(68-98-83-28-6-12-36-102(83)147-107-41-17-10-30-87(107)121(125)132(98)147)146(112)108-59-53-92-117-85(108)32-19-34-90(117)126-127(92)140-62-61-139-126)69-99-84-29-7-13-37-103(84)148-113-66-75(45-51-88(113)122(124)133(99)148)73-48-56-110-95(64-73)80-25-5-14-38-104(80)149(110)137-136-130(89-31-11-18-42-116(89)152-136)143-138(144-137)151-106-40-16-9-27-82(106)97-67-96-81-26-8-15-39-105(81)150-131-79-24-4-2-22-71(79)43-52-94(131)123(134(96)150)135(97)151/h1-69H
InChIKeyXDFIKCDXUOWHFX-UHFFFAOYSA-N
XLogP35.81
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.23
LogP ≤ 535.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 138752084) is 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)ccc1c2c2c3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5nc(-n6c7ccccc7c7cc8c9ccccc9n9c%10c%11ccccc%11ccc%10c(c76)c89)nc6c5sc5ccccc56)cc4n4c5ccccc5c(cc2n1-c1ccc2c5c(cccc15)-c1nc5cc(-c6ccc7c(ccc8c7c7c9c%10ccccc%10n%10c%11ccccc%11c(cc7n8-c7ccc8c%11c(cccc7%11)-c7nccnc7-8)c9%10)c6)ccc5nc1-2)c34.
What is the InChIKey of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XDFIKCDXUOWHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H69N13S/c1-3-23-77-70(21-1)47-57-111-119(77)124-114(145(111)109-60-54-93-118-86(109)33-20-35-91(118)128-129(93)141-100-55-46-74(65-101(100)142-128)72-44-50-78-76(63-72)49-58-112-120(78)125-115(68-98-83-28-6-12-36-102(83)147-107-41-17-10-30-87(107)121(125)132(98)147)146(112)108-59-53-92-117-85(108)32-19-34-90(117)126-127(92)140-62-61-139-126)69-99-84-29-7-13-37-103(84)148-113-66-75(45-51-88(113)122(124)133(99)148)73-48-56-110-95(64-73)80-25-5-14-38-104(80)149(110)137-136-130(89-31-11-18-42-116(89)152-136)143-138(144-137)151-106-40-16-9-27-82(106)97-67-96-81-26-8-15-39-105(81)150-131-79-24-4-2-22-71(79)43-52-94(131)123(134(96)150)135(97)151/h1-69H.
What are the key properties of 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1941.23 g/mol, XLogP of 35.81, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-4-[3-[13-[9-[13-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaen-7-yl]acenaphthyleno[1,2-b]quinoxalin-3-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 138752084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).