9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine

C92H92N6O8 — CID 118857160

IUPAC9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3CCCCCCCCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C92H92N6O8/c1-99-77-39-19-65(20-40-77)95(66-21-41-78(100-2)42-22-66)73-35-55-89-85(61-73)86-62-74(96(67-23-43-79(101-3)44-24-67)68-25-45-80(102-4)46-26-68)36-56-90(86)93(89)59-17-15-13-11-9-10-12-14-16-18-60-94-91-57-37-75(97(69-27-47-81(103-5)48-28-69)70-29-49-82(104-6)50-30-70)63-87(91)88-64-76(38-58-92(88)94)98(71-31-51-83(105-7)52-32-71)72-33-53-84(106-8)54-34-72/h19-58,61-64H,9-18,59-60H2,1-8H3
InChIKeyNISLIJSSCBHYIW-UHFFFAOYSA-N
MW1409.78 g/mol
LogP24.45
Rot. Bonds33

About 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine

9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine (PubChem CID 118857160) has the molecular formula C92H92N6O8 and a molecular weight of 1409.78 g/mol. Its IUPAC name is 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine.

Molecular Properties

Compound Name9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
PubChem CID118857160
Molecular FormulaC92H92N6O8
Molecular Weight1409.78 g/mol
Exact Mass1408.70
IUPAC Name9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3CCCCCCCCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C92H92N6O8/c1-99-77-39-19-65(20-40-77)95(66-21-41-78(100-2)42-22-66)73-35-55-89-85(61-73)86-62-74(96(67-23-43-79(101-3)44-24-67)68-25-45-80(102-4)46-26-68)36-56-90(86)93(89)59-17-15-13-11-9-10-12-14-16-18-60-94-91-57-37-75(97(69-27-47-81(103-5)48-28-69)70-29-49-82(104-6)50-30-70)63-87(91)88-64-76(38-58-92(88)94)98(71-31-51-83(105-7)52-32-71)72-33-53-84(106-8)54-34-72/h19-58,61-64H,9-18,59-60H2,1-8H3
InChIKeyNISLIJSSCBHYIW-UHFFFAOYSA-N
XLogP24.45
TPSA96.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.78
LogP ≤ 524.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The IUPAC name of 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine (CID 118857160) is 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine.
What is the SMILES notation for 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The canonical SMILES for 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3CCCCCCCCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1.
What is the InChIKey of 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The InChIKey is NISLIJSSCBHYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H92N6O8/c1-99-77-39-19-65(20-40-77)95(66-21-41-78(100-2)42-22-66)73-35-55-89-85(61-73)86-62-74(96(67-23-43-79(101-3)44-24-67)68-25-45-80(102-4)46-26-68)36-56-90(86)93(89)59-17-15-13-11-9-10-12-14-16-18-60-94-91-57-37-75(97(69-27-47-81(103-5)48-28-69)70-29-49-82(104-6)50-30-70)63-87(91)88-64-76(38-58-92(88)94)98(71-31-51-83(105-7)52-32-71)72-33-53-84(106-8)54-34-72/h19-58,61-64H,9-18,59-60H2,1-8H3.
What are the key properties of 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine has a molecular weight of 1409.78 g/mol, XLogP of 24.45, 33 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[12-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]dodecyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine is sourced from PubChem (CID 118857160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).