[2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine
C208H165F3N12O4 — CID 157358916
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine
SMILESCOc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(CO)c6)cc5n(-c5cccc6ccccc56)c4cc3c2)c1.Cc1cccc(N(c2ccc3c4cc5ccc(N(c6cccc(C)c6)c6ccccc6C(F)(F)F)cc5cc4n(-c4ccccc4)c3c2)c2ccccc2C)c1.Cc1cccc(N(c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6ccccc6CO)cc5n(-c5ccc6ccccc6c5)c4cc3c2)c2ccccc2CO)c1.Cc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5n(-c5ccccc5)c4cc3c2)c1
InChIInChI=1S/2C54H43N3O2.C50H38F3N3.C50H41N3/c1-36-11-6-16-42(27-36)55(44-18-8-13-38(29-44)35-58)47-25-26-50-51-31-40-23-24-46(56(43-17-7-12-37(2)28-43)45-19-10-20-48(33-45)59-3)30-41(40)32-53(51)57(54(50)34-47)52-22-9-15-39-14-4-5-21-49(39)52;1-36-11-9-17-44(27-36)55(51-19-7-5-15-41(51)34-58)46-24-22-40-31-50-49-26-25-48(56(45-18-10-12-37(2)28-45)52-20-8-6-16-42(52)35-59)33-54(49)57(53(50)32-43(40)30-46)47-23-21-38-13-3-4-14-39(38)29-47;1-33-13-11-18-39(27-33)54(46-21-9-7-15-35(46)3)42-25-26-43-44-30-36-23-24-41(29-37(36)31-48(44)56(49(43)32-42)38-16-5-4-6-17-38)55(40-19-12-14-34(2)28-40)47-22-10-8-20-45(47)50(51,52)53;1-34-12-8-18-41(26-34)51(42-19-9-13-35(2)27-42)45-23-22-38-31-48-47-25-24-46(52(43-20-10-14-36(3)28-43)44-21-11-15-37(4)29-44)33-50(47)53(40-16-6-5-7-17-40)49(48)32-39(38)30-45/h4-34,58H,35H2,1-3H3;3-33,58-59H,34-35H2,1-2H3;4-32H,1-3H3;5-33H,1-4H3
InChIKeyBIKHOTQPTOFGNC-UHFFFAOYSA-N
MW2953.68 g/mol
LogP56.71
Rot. Bonds32
About [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine
[2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine (PubChem CID 157358916) has the molecular formula C208H165F3N12O4 and a molecular weight of 2953.68 g/mol. Its IUPAC name is [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine.
Molecular Properties
| Compound Name | [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine |
|---|---|
| PubChem CID | 157358916 |
| Molecular Formula | C208H165F3N12O4 |
| Molecular Weight | 2953.68 g/mol |
| Exact Mass | 2951.30 |
| IUPAC Name | [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine |
| SMILES | COc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(CO)c6)cc5n(-c5cccc6ccccc56)c4cc3c2)c1.Cc1cccc(N(c2ccc3c4cc5ccc(N(c6cccc(C)c6)c6ccccc6C(F)(F)F)cc5cc4n(-c4ccccc4)c3c2)c2ccccc2C)c1.Cc1cccc(N(c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6ccccc6CO)cc5n(-c5ccc6ccccc6c5)c4cc3c2)c2ccccc2CO)c1.Cc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5n(-c5ccccc5)c4cc3c2)c1 |
| InChI | InChI=1S/2C54H43N3O2.C50H38F3N3.C50H41N3/c1-36-11-6-16-42(27-36)55(44-18-8-13-38(29-44)35-58)47-25-26-50-51-31-40-23-24-46(56(43-17-7-12-37(2)28-43)45-19-10-20-48(33-45)59-3)30-41(40)32-53(51)57(54(50)34-47)52-22-9-15-39-14-4-5-21-49(39)52;1-36-11-9-17-44(27-36)55(51-19-7-5-15-41(51)34-58)46-24-22-40-31-50-49-26-25-48(56(45-18-10-12-37(2)28-45)52-20-8-6-16-42(52)35-59)33-54(49)57(53(50)32-43(40)30-46)47-23-21-38-13-3-4-14-39(38)29-47;1-33-13-11-18-39(27-33)54(46-21-9-7-15-35(46)3)42-25-26-43-44-30-36-23-24-41(29-37(36)31-48(44)56(49(43)32-42)38-16-5-4-6-17-38)55(40-19-12-14-34(2)28-40)47-22-10-8-20-45(47)50(51,52)53;1-34-12-8-18-41(26-34)51(42-19-9-13-35(2)27-42)45-23-22-38-31-48-47-25-24-46(52(43-20-10-14-36(3)28-43)44-21-11-15-37(4)29-44)33-50(47)53(40-16-6-5-7-17-40)49(48)32-39(38)30-45/h4-34,58H,35H2,1-3H3;3-33,58-59H,34-35H2,1-2H3;4-32H,1-3H3;5-33H,1-4H3 |
| InChIKey | BIKHOTQPTOFGNC-UHFFFAOYSA-N |
| XLogP | 56.71 |
| TPSA | 115.56 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 227 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2953.68 |
| LogP ≤ 5 | 56.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine?
The IUPAC name of [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine (CID 157358916) is [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine.
What is the SMILES notation for [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine?
The canonical SMILES for [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine is COc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(CO)c6)cc5n(-c5cccc6ccccc56)c4cc3c2)c1.Cc1cccc(N(c2ccc3c4cc5ccc(N(c6cccc(C)c6)c6ccccc6C(F)(F)F)cc5cc4n(-c4ccccc4)c3c2)c2ccccc2C)c1.Cc1cccc(N(c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6ccccc6CO)cc5n(-c5ccc6ccccc6c5)c4cc3c2)c2ccccc2CO)c1.Cc1cccc(N(c2cccc(C)c2)c2ccc3cc4c5ccc(N(c6cccc(C)c6)c6cccc(C)c6)cc5n(-c5ccccc5)c4cc3c2)c1.
What is the InChIKey of [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine?
The InChIKey is BIKHOTQPTOFGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C54H43N3O2.C50H38F3N3.C50H41N3/c1-36-11-6-16-42(27-36)55(44-18-8-13-38(29-44)35-58)47-25-26-50-51-31-40-23-24-46(56(43-17-7-12-37(2)28-43)45-19-10-20-48(33-45)59-3)30-41(40)32-53(51)57(54(50)34-47)52-22-9-15-39-14-4-5-21-49(39)52;1-36-11-9-17-44(27-36)55(51-19-7-5-15-41(51)34-58)46-24-22-40-31-50-49-26-25-48(56(45-18-10-12-37(2)28-45)52-20-8-6-16-42(52)35-59)33-54(49)57(53(50)32-43(40)30-46)47-23-21-38-13-3-4-14-39(38)29-47;1-33-13-11-18-39(27-33)54(46-21-9-7-15-35(46)3)42-25-26-43-44-30-36-23-24-41(29-37(36)31-48(44)56(49(43)32-42)38-16-5-4-6-17-38)55(40-19-12-14-34(2)28-40)47-22-10-8-20-45(47)50(51,52)53;1-34-12-8-18-41(26-34)51(42-19-9-13-35(2)27-42)45-23-22-38-31-48-47-25-24-46(52(43-20-10-14-36(3)28-43)44-21-11-15-37(4)29-44)33-50(47)53(40-16-6-5-7-17-40)49(48)32-39(38)30-45/h4-34,58H,35H2,1-3H3;3-33,58-59H,34-35H2,1-2H3;4-32H,1-3H3;5-33H,1-4H3.
What are the key properties of [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine?
[2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine has a molecular weight of 2953.68 g/mol, XLogP of 56.71, 32 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[3-(N-[2-(hydroxymethyl)phenyl]-3-methylanilino)-5-naphthalen-2-ylbenzo[b]carbazol-8-yl]-3-methylanilino)phenyl]methanol;[3-(N-[8-(3-methoxy-N-(3-methylphenyl)anilino)-5-naphthalen-1-ylbenzo[b]carbazol-3-yl]-3-methylanilino)phenyl]methanol;3-N-(2-methylphenyl)-3-N,8-N-bis(3-methylphenyl)-5-phenyl-8-N-[2-(trifluoromethyl)phenyl]benzo[b]carbazole-3,8-diamine;3-N,3-N,8-N,8-N-tetrakis(3-methylphenyl)-5-phenylbenzo[b]carbazole-3,8-diamine is sourced from PubChem (CID 157358916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157358916 — identifiers, structure, computed properties (public domain)
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