3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine

C51H46N5O4+ — CID 142611541

IUPAC3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3Cc2ccc(-n3cc[n+](C)c3)cc2)cc1
InChIInChI=1S/C51H46N5O4/c1-52-30-31-53(35-52)37-8-6-36(7-9-37)34-54-50-28-18-42(55(38-10-20-44(57-2)21-11-38)39-12-22-45(58-3)23-13-39)32-48(50)49-33-43(19-29-51(49)54)56(40-14-24-46(59-4)25-15-40)41-16-26-47(60-5)27-17-41/h6-33,35H,34H2,1-5H3/q+1
InChIKeyDNEYISAAGLXHOC-UHFFFAOYSA-N
MW792.96 g/mol
LogP11.43
Rot. Bonds13

About 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine

3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine (PubChem CID 142611541) has the molecular formula C51H46N5O4+ and a molecular weight of 792.96 g/mol. Its IUPAC name is 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine
PubChem CID142611541
Molecular FormulaC51H46N5O4+
Molecular Weight792.96 g/mol
Exact Mass792.35
IUPAC Name3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3Cc2ccc(-n3cc[n+](C)c3)cc2)cc1
InChIInChI=1S/C51H46N5O4/c1-52-30-31-53(35-52)37-8-6-36(7-9-37)34-54-50-28-18-42(55(38-10-20-44(57-2)21-11-38)39-12-22-45(58-3)23-13-39)32-48(50)49-33-43(19-29-51(49)54)56(40-14-24-46(59-4)25-15-40)41-16-26-47(60-5)27-17-41/h6-33,35H,34H2,1-5H3/q+1
InChIKeyDNEYISAAGLXHOC-UHFFFAOYSA-N
XLogP11.43
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.96
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine?
The IUPAC name of 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine (CID 142611541) is 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine.
What is the SMILES notation for 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine?
The canonical SMILES for 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3Cc2ccc(-n3cc[n+](C)c3)cc2)cc1.
What is the InChIKey of 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine?
The InChIKey is DNEYISAAGLXHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N5O4/c1-52-30-31-53(35-52)37-8-6-36(7-9-37)34-54-50-28-18-42(55(38-10-20-44(57-2)21-11-38)39-12-22-45(58-3)23-13-39)32-48(50)49-33-43(19-29-51(49)54)56(40-14-24-46(59-4)25-15-40)41-16-26-47(60-5)27-17-41/h6-33,35H,34H2,1-5H3/q+1.
What are the key properties of 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine?
3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine has a molecular weight of 792.96 g/mol, XLogP of 11.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)-9-[[4-(3-methylimidazol-3-ium-1-yl)phenyl]methyl]carbazole-3,6-diamine is sourced from PubChem (CID 142611541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).