4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine

C154H79N15OS2 — CID 138708681

About 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 138708681) has the molecular formula C154H79N15OS2 and a molecular weight of 2219.56 g/mol. Its IUPAC name is 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 138708681
• Molecular Formula: C154H79N15OS2
• Molecular Weight: 2219.56 g/mol
• Exact Mass: 2217.60
• IUPAC Name: 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-n4c5ccccc5c5cc(-c6ccc7c8c9c%10ccccc%10n(-c%10nc(-n%11c%12ccccc%12c%12ccccc%12%11)c%11sc%12ccccc%12c%11n%10)c9cc9c%10cc%11ccccc%11cc%10n(c7c6)c98)ccc54)c4oc5ccccc5c4n2)c2c4ccc(-c5ccc6c(c5)c5c7ccccc7ccc5n6-c5nc(-n6c7ccccc7c7c8c9ccccc9n9c%10cc%11ccccc%11cc%10c(cc76)c89)c6sc7ccccc7c6n5)cc4n3c12
• InChI: InChI=1S/C154H79N15OS2/c1-4-33-84-72-124-105(67-81(84)30-1)108-77-127-134(137-98-43-15-22-50-115(98)161(124)143(108)137)95-40-12-23-51-116(95)166(127)151-148-142(103-46-18-28-56-132(103)172-148)156-153(160-151)167-120-65-61-88(71-111(120)133-91-36-8-7-29-80(91)59-66-121(133)167)90-58-63-100-123(76-90)163-126-74-86-35-6-2-31-82(86)68-106(126)109-78-128-135(138(100)144(109)163)96-41-13-24-52-117(96)168(128)152-155-140-101-44-16-26-54-130(101)170-146(140)149(158-152)164-114-49-21-11-39-94(114)104-70-87(60-64-119(104)164)89-57-62-99-122(75-89)162-125-73-85-34-5-3-32-83(85)69-107(125)110-79-129-136(139(99)145(110)162)97-42-14-25-53-118(97)169(129)154-157-141-102-45-17-27-55-131(102)171-147(141)150(159-154)165-112-47-19-9-37-92(112)93-38-10-20-48-113(93)165/h1-79H
• InChIKey: YMMBFRXDVXCVIY-UHFFFAOYSA-N
• XLogP: 40.67
• TPSA: 133.29 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2219.56
LogP ≤ 5	40.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 138708681) is 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc3c(cc2c1)c1cc2c(c4ccccc4n2-c2nc(-n4c5ccccc5c5cc(-c6ccc7c8c9c%10ccccc%10n(-c%10nc(-n%11c%12ccccc%12c%12ccccc%12%11)c%11sc%12ccccc%12c%11n%10)c9cc9c%10cc%11ccccc%11cc%10n(c7c6)c98)ccc54)c4oc5ccccc5c4n2)c2c4ccc(-c5ccc6c(c5)c5c7ccccc7ccc5n6-c5nc(-n6c7ccccc7c7c8c9ccccc9n9c%10cc%11ccccc%11cc%10c(cc76)c89)c6sc7ccccc7c6n5)cc4n3c12.

What is the InChIKey of 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is YMMBFRXDVXCVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H79N15OS2/c1-4-33-84-72-124-105(67-81(84)30-1)108-77-127-134(137-98-43-15-22-50-115(98)161(124)143(108)137)95-40-12-23-51-116(95)166(127)151-148-142(103-46-18-28-56-132(103)172-148)156-153(160-151)167-120-65-61-88(71-111(120)133-91-36-8-7-29-80(91)59-66-121(133)167)90-58-63-100-123(76-90)163-126-74-86-35-6-2-31-82(86)68-106(126)109-78-128-135(138(100)144(109)163)96-41-13-24-52-117(96)168(128)152-155-140-101-44-16-26-54-130(101)170-146(140)149(158-152)164-114-49-21-11-39-94(114)104-70-87(60-64-119(104)164)89-57-62-99-122(75-89)162-125-73-85-34-5-3-32-83(85)69-107(125)110-79-129-136(139(99)145(110)162)97-42-14-25-53-118(97)169(129)154-157-141-102-45-17-27-55-131(102)171-147(141)150(159-154)165-112-47-19-9-37-92(112)93-38-10-20-48-113(93)165/h1-79H.

What are the key properties of 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine?

4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 2219.56 g/mol, XLogP of 40.67, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[27-(4-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-15-yl]carbazol-9-yl]-2-[15-[7-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]benzo[c]carbazol-10-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaen-27-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 138708681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).