13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene

C116H67N11S2 — CID 139313314

About 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene

13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene (PubChem CID 139313314) has the molecular formula C116H67N11S2 and a molecular weight of 1679.02 g/mol. Its IUPAC name is 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene.

Molecular Properties

• Compound Name: 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene
• PubChem CID: 139313314
• Molecular Formula: C116H67N11S2
• Molecular Weight: 1679.02 g/mol
• Exact Mass: 1677.50
• IUPAC Name: 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5c7cc(-c8cccc9c8c8ccccc8n9-c8ccc9sc%10c(-n%11c%12ccccc%12c%12ccccc%12%11)nccc%10c9c8)ccc7c7c(c8ccccc8n7-c7nc(-c8ccccc8)c8ccccc8n7)c65)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)cc1
• InChI: InChI=1S/C116H67N11S2/c1-4-27-68(28-5-1)69-53-55-71(56-54-69)112-120-113(122-116(121-112)127-97-49-21-14-38-82(97)84-61-60-83-81-37-13-18-46-94(81)124(107(83)108(84)127)75-33-8-3-9-34-75)74-32-24-31-72(65-74)78-43-25-44-90-104-103-89-41-16-23-51-99(89)126(115-118-93-45-17-10-39-87(93)105(119-115)70-29-6-2-7-30-70)106(103)85-59-57-73(66-92(85)110(104)129-109(78)90)77-42-26-52-100-102(77)88-40-15-22-50-98(88)123(100)76-58-62-101-91(67-76)86-63-64-117-114(111(86)128-101)125-95-47-19-11-35-79(95)80-36-12-20-48-96(80)125/h1-67H
• InChIKey: QWXGSKSSLPJMQX-UHFFFAOYSA-N
• XLogP: 30.59
• TPSA: 101.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.02
LogP ≤ 5	30.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene?

The IUPAC name of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene (CID 139313314) is 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene.

What is the SMILES notation for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene?

The canonical SMILES for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5sc5c7cc(-c8cccc9c8c8ccccc8n9-c8ccc9sc%10c(-n%11c%12ccccc%12c%12ccccc%12%11)nccc%10c9c8)ccc7c7c(c8ccccc8n7-c7nc(-c8ccccc8)c8ccccc8n7)c65)c4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)n3)cc2)cc1.

What is the InChIKey of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene?

The InChIKey is QWXGSKSSLPJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H67N11S2/c1-4-27-68(28-5-1)69-53-55-71(56-54-69)112-120-113(122-116(121-112)127-97-49-21-14-38-82(97)84-61-60-83-81-37-13-18-46-94(81)124(107(83)108(84)127)75-33-8-3-9-34-75)74-32-24-31-72(65-74)78-43-25-44-90-104-103-89-41-16-23-51-99(89)126(115-118-93-45-17-10-39-87(93)105(119-115)70-29-6-2-7-30-70)106(103)85-59-57-73(66-92(85)110(104)129-109(78)90)77-42-26-52-100-102(77)88-40-15-22-50-98(88)123(100)76-58-62-101-91(67-76)86-63-64-117-114(111(86)128-101)125-95-47-19-11-35-79(95)80-36-12-20-48-96(80)125/h1-67H.

What are the key properties of 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene?

13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene has a molecular weight of 1679.02 g/mol, XLogP of 30.59, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[9-(1-carbazol-9-yl-[1]benzothiolo[2,3-c]pyridin-6-yl)carbazol-4-yl]-7-[3-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11(16),12,14,19,21,23-undecaene is sourced from PubChem (CID 139313314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).