9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile

C116H64N14S6 — CID 139455037

About 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 139455037) has the molecular formula C116H64N14S6 and a molecular weight of 1846.29 g/mol. Its IUPAC name is 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 139455037
• Molecular Formula: C116H64N14S6
• Molecular Weight: 1846.29 g/mol
• Exact Mass: 1844.38
• IUPAC Name: 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4cc(-c5ccc6nc(-c7cc(-c8cccc(-n9c%10ccccc%10c%10cccnc%109)c8)cc(-c8nc9cc(-c%10ccc%11nc(-c%12cc(-c%13cccc(-c%14nc(-c%15ccccc%15)nc(-c%15ccccc%15)n%14)c%13)cc(-c%13nc%14ccccc%14s%13)n%12)sc%11c%10)ccc9s8)c7)sc6c5)ccc4s3)c2)c1
• InChI: InChI=1S/C116H64N14S6/c117-65-66-38-45-100-89(49-66)87-30-8-11-34-98(87)129(100)84-27-16-24-70(57-84)77-51-80(111-120-90-32-9-13-36-101(90)131-111)55-82(53-77)113-124-94-59-72(41-46-103(94)132-113)74-39-43-92-105(63-74)135-112(121-92)81-52-78(71-25-17-28-85(58-71)130-99-35-12-7-29-86(99)88-31-18-48-118-110(88)130)54-83(56-81)114-125-95-60-73(42-47-104(95)133-114)75-40-44-93-106(64-75)136-116(123-93)97-62-79(61-96(119-97)115-122-91-33-10-14-37-102(91)134-115)69-23-15-26-76(50-69)109-127-107(67-19-3-1-4-20-67)126-108(128-109)68-21-5-2-6-22-68/h1-64H
• InChIKey: OBQDWXAPCVPAGN-UHFFFAOYSA-N
• XLogP: 31.72
• TPSA: 175.44 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.29
LogP ≤ 5	31.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile (CID 139455037) is 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cc(-c3nc4ccccc4s3)cc(-c3nc4cc(-c5ccc6nc(-c7cc(-c8cccc(-n9c%10ccccc%10c%10cccnc%109)c8)cc(-c8nc9cc(-c%10ccc%11nc(-c%12cc(-c%13cccc(-c%14nc(-c%15ccccc%15)nc(-c%15ccccc%15)n%14)c%13)cc(-c%13nc%14ccccc%14s%13)n%12)sc%11c%10)ccc9s8)c7)sc6c5)ccc4s3)c2)c1.

What is the InChIKey of 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is OBQDWXAPCVPAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H64N14S6/c117-65-66-38-45-100-89(49-66)87-30-8-11-34-98(87)129(100)84-27-16-24-70(57-84)77-51-80(111-120-90-32-9-13-36-101(90)131-111)55-82(53-77)113-124-94-59-72(41-46-103(94)132-113)74-39-43-92-105(63-74)135-112(121-92)81-52-78(71-25-17-28-85(58-71)130-99-35-12-7-29-86(99)88-31-18-48-118-110(88)130)54-83(56-81)114-125-95-60-73(42-47-104(95)133-114)75-40-44-93-106(64-75)136-116(123-93)97-62-79(61-96(119-97)115-122-91-33-10-14-37-102(91)134-115)69-23-15-26-76(50-69)109-127-107(67-19-3-1-4-20-67)126-108(128-109)68-21-5-2-6-22-68/h1-64H.

What are the key properties of 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 1846.29 g/mol, XLogP of 31.72, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(1,3-benzothiazol-2-yl)-5-[5-[2-[3-[5-[2-[6-(1,3-benzothiazol-2-yl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]-5-(3-pyrido[2,3-b]indol-9-ylphenyl)phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazol-2-yl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139455037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).