N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole

C48H35N3 — CID 87574627

IUPACN-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole
SMILESNc1ccc(-c2ccc(Nc3cccc4ccc5cc6ccccc6cc5c34)cc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H22N2.C18H13N/c31-26-14-10-20(11-15-26)21-12-16-27(17-13-21)32-29-7-3-6-22-8-9-25-18-23-4-1-2-5-24(23)19-28(25)30(22)29;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-19,32H,31H2;1-13H
InChIKeyHUOJGDPDRDEXBN-UHFFFAOYSA-N
MW653.83 g/mol
LogP12.92
Rot. Bonds4

About N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole

N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole (PubChem CID 87574627) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole
PubChem CID87574627
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC NameN-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole
SMILESNc1ccc(-c2ccc(Nc3cccc4ccc5cc6ccccc6cc5c34)cc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C30H22N2.C18H13N/c31-26-14-10-20(11-15-26)21-12-16-27(17-13-21)32-29-7-3-6-22-8-9-25-18-23-4-1-2-5-24(23)19-28(25)30(22)29;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-19,32H,31H2;1-13H
InChIKeyHUOJGDPDRDEXBN-UHFFFAOYSA-N
XLogP12.92
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-N-benzo[a]anthracen-1-ylbenzene-1,4-diamine
CID 87352642
4-(4-naphthalen-2-ylphenyl)-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]aniline
CID 59288178
N-(4-naphthalen-2-ylphenyl)-4-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 59288183
N-naphtho[2,3-b][1]benzofuran-1-yl-9-phenylcarbazol-2-amine
CID 167031851
15-[4-(9-phenylcarbazol-3-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
CID 164740446
2-naphthalen-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;3-naphthalen-2-yl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline;N-(4-naphthalen-2-ylphenyl)-2-(9-phenylcarbazol-3-yl)aniline;N-(4-naphthalen-2-ylphenyl)-3-(9-phenylcarbazol-3-yl)aniline
CID 158992655
N-(4-naphthalen-2-ylnaphthalen-1-yl)-9-phenylcarbazol-2-amine
CID 166997506
9-phenyl-N-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 142745530
9-(4-bromophenyl)carbazole;N-(4-carbazol-9-ylphenyl)-4-(4-phenylphenyl)aniline;4-(4-phenylphenyl)aniline
CID 158400459
3-chloro-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 177084601
9-phenyl-N-[4-[4-[(9-phenylcarbazol-3-yl)amino]phenyl]phenyl]carbazol-3-amine
CID 118227253
N-(4-carbazol-9-ylphenyl)-4-(8-phenylnaphthalen-1-yl)aniline
CID 169285498

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole?
The IUPAC name of N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole (CID 87574627) is N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole.
What is the SMILES notation for N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole?
The canonical SMILES for N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole is Nc1ccc(-c2ccc(Nc3cccc4ccc5cc6ccccc6cc5c34)cc2)cc1.c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole?
The InChIKey is HUOJGDPDRDEXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2.C18H13N/c31-26-14-10-20(11-15-26)21-12-16-27(17-13-21)32-29-7-3-6-22-8-9-25-18-23-4-1-2-5-24(23)19-28(25)30(22)29;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19/h1-19,32H,31H2;1-13H.
What are the key properties of N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole?
N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole has a molecular weight of 653.83 g/mol, XLogP of 12.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)phenyl]benzo[a]anthracen-1-amine;9-phenylcarbazole is sourced from PubChem (CID 87574627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).