4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine

C53H45N7 — CID 142376867

IUPAC4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(N(C)c7ccc(N)cc7)ccc5n6C)ccc3n4C)ccc1n2C
InChIInChI=1S/C53H45N7/c1-56(38-14-10-36(54)11-15-38)40-18-24-52-46(30-40)44-28-34(8-22-50(44)59(52)4)32-6-20-48-42(26-32)43-27-33(7-21-49(43)58(48)3)35-9-23-51-45(29-35)47-31-41(19-25-53(47)60(51)5)57(2)39-16-12-37(55)13-17-39/h6-31H,54-55H2,1-5H3
InChIKeyHYQHFTQDQCJTKN-UHFFFAOYSA-N
MW779.99 g/mol
LogP12.66
Rot. Bonds6

About 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine

4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine (PubChem CID 142376867) has the molecular formula C53H45N7 and a molecular weight of 779.99 g/mol. Its IUPAC name is 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine
PubChem CID142376867
Molecular FormulaC53H45N7
Molecular Weight779.99 g/mol
Exact Mass779.37
IUPAC Name4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(N(C)c7ccc(N)cc7)ccc5n6C)ccc3n4C)ccc1n2C
InChIInChI=1S/C53H45N7/c1-56(38-14-10-36(54)11-15-38)40-18-24-52-46(30-40)44-28-34(8-22-50(44)59(52)4)32-6-20-48-42(26-32)43-27-33(7-21-49(43)58(48)3)35-9-23-51-45(29-35)47-31-41(19-25-53(47)60(51)5)57(2)39-16-12-37(55)13-17-39/h6-31H,54-55H2,1-5H3
InChIKeyHYQHFTQDQCJTKN-UHFFFAOYSA-N
XLogP12.66
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.99
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine (CID 142376867) is 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine is CN(c1ccc(N)cc1)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc(N(C)c7ccc(N)cc7)ccc5n6C)ccc3n4C)ccc1n2C.
What is the InChIKey of 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine?
The InChIKey is HYQHFTQDQCJTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N7/c1-56(38-14-10-36(54)11-15-38)40-18-24-52-46(30-40)44-28-34(8-22-50(44)59(52)4)32-6-20-48-42(26-32)43-27-33(7-21-49(43)58(48)3)35-9-23-51-45(29-35)47-31-41(19-25-53(47)60(51)5)57(2)39-16-12-37(55)13-17-39/h6-31H,54-55H2,1-5H3.
What are the key properties of 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine?
4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine has a molecular weight of 779.99 g/mol, XLogP of 12.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 142376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).