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

C86H80N6O8 — CID 118857167

IUPAC9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-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)ccc2n3CCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C86H80N6O8/c1-93-71-33-13-59(14-34-71)89(60-15-35-72(94-2)36-16-60)67-29-49-83-79(55-67)80-56-68(90(61-17-37-73(95-3)38-18-61)62-19-39-74(96-4)40-20-62)30-50-84(80)87(83)53-11-9-10-12-54-88-85-51-31-69(91(63-21-41-75(97-5)42-22-63)64-23-43-76(98-6)44-24-64)57-81(85)82-58-70(32-52-86(82)88)92(65-25-45-77(99-7)46-26-65)66-27-47-78(100-8)48-28-66/h13-52,55-58H,9-12,53-54H2,1-8H3
InChIKeyVRFJPMIKLIVUPU-UHFFFAOYSA-N
MW1325.62 g/mol
LogP22.11
Rot. Bonds27

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

9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine (PubChem CID 118857167) has the molecular formula C86H80N6O8 and a molecular weight of 1325.62 g/mol. Its IUPAC name is 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine.

Molecular Properties

Compound Name9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine
PubChem CID118857167
Molecular FormulaC86H80N6O8
Molecular Weight1325.62 g/mol
Exact Mass1324.60
IUPAC Name9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-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)ccc2n3CCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1
InChIInChI=1S/C86H80N6O8/c1-93-71-33-13-59(14-34-71)89(60-15-35-72(94-2)36-16-60)67-29-49-83-79(55-67)80-56-68(90(61-17-37-73(95-3)38-18-61)62-19-39-74(96-4)40-20-62)30-50-84(80)87(83)53-11-9-10-12-54-88-85-51-31-69(91(63-21-41-75(97-5)42-22-63)64-23-43-76(98-6)44-24-64)57-81(85)82-58-70(32-52-86(82)88)92(65-25-45-77(99-7)46-26-65)66-27-47-78(100-8)48-28-66/h13-52,55-58H,9-12,53-54H2,1-8H3
InChIKeyVRFJPMIKLIVUPU-UHFFFAOYSA-N
XLogP22.11
TPSA96.66 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.62
LogP ≤ 522.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-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-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The IUPAC name of 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine (CID 118857167) is 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine.
What is the SMILES notation for 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The canonical SMILES for 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-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)ccc2n3CCCCCCn2c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3c3cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc32)cc1.
What is the InChIKey of 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
The InChIKey is VRFJPMIKLIVUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N6O8/c1-93-71-33-13-59(14-34-71)89(60-15-35-72(94-2)36-16-60)67-29-49-83-79(55-67)80-56-68(90(61-17-37-73(95-3)38-18-61)62-19-39-74(96-4)40-20-62)30-50-84(80)87(83)53-11-9-10-12-54-88-85-51-31-69(91(63-21-41-75(97-5)42-22-63)64-23-43-76(98-6)44-24-64)57-81(85)82-58-70(32-52-86(82)88)92(65-25-45-77(99-7)46-26-65)66-27-47-78(100-8)48-28-66/h13-52,55-58H,9-12,53-54H2,1-8H3.
What are the key properties of 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine?
9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine has a molecular weight of 1325.62 g/mol, XLogP of 22.11, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]hexyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine is sourced from PubChem (CID 118857167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).