2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine

C48H26N4S — CID 130260138

IUPAC2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n7c8ccccc8c(c54)c67)nc4sc5ccccc5c34)ccc2c1
InChIInChI=1S/C48H26N4S/c1-2-13-29-25-30(22-21-27(29)11-1)44-42-34-17-7-10-20-40(34)53-47(42)50-48(49-44)52-37-18-8-5-15-32(37)35-26-36-41-31-14-4-3-12-28(31)23-24-39(41)51-38-19-9-6-16-33(38)43(45(35)52)46(36)51/h1-26H
InChIKeyOAONUIPFKMKYFM-UHFFFAOYSA-N
MW690.83 g/mol
LogP13.07
Rot. Bonds2

About 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine

2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130260138) has the molecular formula C48H26N4S and a molecular weight of 690.83 g/mol. Its IUPAC name is 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130260138
Molecular FormulaC48H26N4S
Molecular Weight690.83 g/mol
Exact Mass690.19
IUPAC Name2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n7c8ccccc8c(c54)c67)nc4sc5ccccc5c34)ccc2c1
InChIInChI=1S/C48H26N4S/c1-2-13-29-25-30(22-21-27(29)11-1)44-42-34-17-7-10-20-40(34)53-47(42)50-48(49-44)52-37-18-8-5-15-32(37)35-26-36-41-31-14-4-3-12-28(31)23-24-39(41)51-38-19-9-6-16-33(38)43(45(35)52)46(36)51/h1-26H
InChIKeyOAONUIPFKMKYFM-UHFFFAOYSA-N
XLogP13.07
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259107
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 158875591
21-(4-phenylquinazolin-2-yl)-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258694
2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
21-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaene
CID 130258749
24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 158392806
3-(4-phenylquinazolin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259165
9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551410
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
10-(4-dibenzothiophen-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene
CID 167271782

Frequently Asked Questions

What is the IUPAC name of 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 130260138) is 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2cc(-c3nc(-n4c5ccccc5c5cc6c7c8ccccc8ccc7n7c8ccccc8c(c54)c67)nc4sc5ccccc5c34)ccc2c1.
What is the InChIKey of 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is OAONUIPFKMKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4S/c1-2-13-29-25-30(22-21-27(29)11-1)44-42-34-17-7-10-20-40(34)53-47(42)50-48(49-44)52-37-18-8-5-15-32(37)35-26-36-41-31-14-4-3-12-28(31)23-24-39(41)51-38-19-9-6-16-33(38)43(45(35)52)46(36)51/h1-26H.
What are the key properties of 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 690.83 g/mol, XLogP of 13.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130260138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).