3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine

C121H88N8S — CID 163835888

About 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine

3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine (PubChem CID 163835888) has the molecular formula C121H88N8S and a molecular weight of 1686.16 g/mol. Its IUPAC name is 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine.

Molecular Properties

• Compound Name: 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine
• PubChem CID: 163835888
• Molecular Formula: C121H88N8S
• Molecular Weight: 1686.16 g/mol
• Exact Mass: 1684.69
• IUPAC Name: 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine
• SMILES: CC1C=Cc2c(sc3cc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccc6c7cccc(-c8cccc(N(c9ccccc9)c9cc(N(c%10ccccc%10)c%10ccccc%10)cc(N(c%10ccc(-c%11ccccc%11)cc%10)c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)c9)c8)c7n(-c7ccccc7)c6c5)c4)ccc23)C1
• InChI: InChI=1S/C121H88N8S/c1-85-62-70-112-113-72-68-102(84-120(113)130-119(112)74-85)126(95-51-26-9-27-52-95)107-78-104(123(91-43-18-5-19-44-91)92-45-20-6-21-46-92)77-106(81-107)125(94-49-24-8-25-50-94)101-67-71-111-114-60-35-59-109(121(114)129(118(111)83-101)97-55-30-11-31-56-97)88-38-34-57-99(75-88)124(93-47-22-7-23-48-93)105-76-103(122(89-39-14-3-15-40-89)90-41-16-4-17-42-90)79-108(80-105)127(98-65-63-87(64-66-98)86-36-12-2-13-37-86)100-69-73-117-115(82-100)110-58-32-33-61-116(110)128(117)96-53-28-10-29-54-96/h2-73,75-85H,74H2,1H3
• InChIKey: OHRSIAIWCTXIPB-UHFFFAOYSA-N
• XLogP: 34.45
• TPSA: 29.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1686.16
LogP ≤ 5	34.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine?

The IUPAC name of 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine (CID 163835888) is 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine.

What is the SMILES notation for 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine?

The canonical SMILES for 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine is CC1C=Cc2c(sc3cc(N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(N(c5ccccc5)c5ccc6c7cccc(-c8cccc(N(c9ccccc9)c9cc(N(c%10ccccc%10)c%10ccccc%10)cc(N(c%10ccc(-c%11ccccc%11)cc%10)c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccccc%10)c9)c8)c7n(-c7ccccc7)c6c5)c4)ccc23)C1.

What is the InChIKey of 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine?

The InChIKey is OHRSIAIWCTXIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H88N8S/c1-85-62-70-112-113-72-68-102(84-120(113)130-119(112)74-85)126(95-51-26-9-27-52-95)107-78-104(123(91-43-18-5-19-44-91)92-45-20-6-21-46-92)77-106(81-107)125(94-49-24-8-25-50-94)101-67-71-111-114-60-35-59-109(121(114)129(118(111)83-101)97-55-30-11-31-56-97)88-38-34-57-99(75-88)124(93-47-22-7-23-48-93)105-76-103(122(89-39-14-3-15-40-89)90-41-16-4-17-42-90)79-108(80-105)127(98-65-63-87(64-66-98)86-36-12-2-13-37-86)100-69-73-117-115(82-100)110-58-32-33-61-116(110)128(117)96-53-28-10-29-54-96/h2-73,75-85H,74H2,1H3.

What are the key properties of 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine?

3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine has a molecular weight of 1686.16 g/mol, XLogP of 34.45, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(7-methyl-6,7-dihydrodibenzothiophen-3-yl)-1-N,3-N,5-N,5-N-tetraphenyl-1-N-[9-phenyl-8-[3-(N-[3-(N-phenylanilino)-5-(4-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]anilino)phenyl]carbazol-2-yl]benzene-1,3,5-triamine is sourced from PubChem (CID 163835888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).