2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane

C63H56N8O — CID 145103630

IUPAC2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane
SMILESCC.Nc1ccccc1Nc1ccccc1N.Oc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C37H28N4O.C12H13N3.C12H9N.C2H6/c42-37-30(18-12-24-36(37)41-34-22-10-5-16-28(34)29-17-6-11-23-35(29)41)27-15-4-7-19-31(27)40-33-21-9-8-20-32(33)39-25-38-26-13-2-1-3-14-26;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2/h1-25,40,42H,(H,38,39);1-8,15H,13-14H2;1-8,13H;1-2H3
InChIKeyMZSKTTGKUYVXDZ-UHFFFAOYSA-N
MW941.20 g/mol
LogP16.61
Rot. Bonds9

About 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane

2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane (PubChem CID 145103630) has the molecular formula C63H56N8O and a molecular weight of 941.20 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane.

Molecular Properties

Compound Name2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane
PubChem CID145103630
Molecular FormulaC63H56N8O
Molecular Weight941.20 g/mol
Exact Mass940.46
IUPAC Name2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane
SMILESCC.Nc1ccccc1Nc1ccccc1N.Oc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C37H28N4O.C12H13N3.C12H9N.C2H6/c42-37-30(18-12-24-36(37)41-34-22-10-5-16-28(34)29-17-6-11-23-35(29)41)27-15-4-7-19-31(27)40-33-21-9-8-20-32(33)39-25-38-26-13-2-1-3-14-26;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2/h1-25,40,42H,(H,38,39);1-8,15H,13-14H2;1-8,13H;1-2H3
InChIKeyMZSKTTGKUYVXDZ-UHFFFAOYSA-N
XLogP16.61
TPSA141.44 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.20
LogP ≤ 516.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane?
The IUPAC name of 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane (CID 145103630) is 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane.
What is the SMILES notation for 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane?
The canonical SMILES for 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane is CC.Nc1ccccc1Nc1ccccc1N.Oc1c(-c2ccccc2Nc2ccccc2N/C=N/c2ccccc2)cccc1-n1c2ccccc2c2ccccc21.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane?
The InChIKey is MZSKTTGKUYVXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O.C12H13N3.C12H9N.C2H6/c42-37-30(18-12-24-36(37)41-34-22-10-5-16-28(34)29-17-6-11-23-35(29)41)27-15-4-7-19-31(27)40-33-21-9-8-20-32(33)39-25-38-26-13-2-1-3-14-26;13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2/h1-25,40,42H,(H,38,39);1-8,15H,13-14H2;1-8,13H;1-2H3.
What are the key properties of 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane?
2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane has a molecular weight of 941.20 g/mol, XLogP of 16.61, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)benzene-1,2-diamine;9H-carbazole;N-[2-[2-(3-carbazol-9-yl-2-hydroxyphenyl)anilino]phenyl]-N'-phenylmethanimidamide;ethane is sourced from PubChem (CID 145103630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).