CID 88967344

C46H33BN2 — CID 88967344

IUPAC—
SMILES[B]c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C46H33BN2/c47-44-29-28-39(40-15-7-8-16-41(40)44)34-21-25-37(26-22-34)48(36-23-19-33(20-24-36)32-11-3-1-4-12-32)38-27-30-46-43(31-38)42-17-9-10-18-45(42)49(46)35-13-5-2-6-14-35/h1-31,42,45H
InChIKeyZEGGLHJFFADZKT-UHFFFAOYSA-N
MW624.60 g/mol
LogP11.17
Rot. Bonds6

About CID 88967344

CID 88967344 (PubChem CID 88967344) has the molecular formula C46H33BN2 and a molecular weight of 624.60 g/mol.

Molecular Properties

Compound NameCID 88967344
PubChem CID88967344
Molecular FormulaC46H33BN2
Molecular Weight624.60 g/mol
Exact Mass624.27
IUPAC Name—
SMILES[B]c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C46H33BN2/c47-44-29-28-39(40-15-7-8-16-41(40)44)34-21-25-37(26-22-34)48(36-23-19-33(20-24-36)32-11-3-1-4-12-32)38-27-30-46-43(31-38)42-17-9-10-18-45(42)49(46)35-13-5-2-6-14-35/h1-31,42,45H
InChIKeyZEGGLHJFFADZKT-UHFFFAOYSA-N
XLogP11.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-naphthalen-2-yl-N-[4-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]naphthalen-1-yl]-9-phenyl-4b,8a-dihydrocarbazol-3-amine
CID 70918178
N-[4-[2,3-diphenyl-1-(4-phenylphenyl)benzo[g]indol-5-yl]phenyl]-9-phenyl-N-(4-phenylphenyl)-4b,8a-dihydrocarbazol-3-amine
CID 88969898
3-(4a,9a-dihydrocarbazol-9-yl)-N,N-bis(4-phenylphenyl)aniline
CID 155205314
4-phenyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 131993919
9,9-dimethyl-N-[4-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 144896810
1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 89059839
N-[4-[9,9-dimethyl-7-(4-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]anilino)fluoren-2-yl]phenyl]-9-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 137443923
N,9-diphenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-naphthalen-1-yl-N-[4-[4-[naphthalen-1-yl-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)amino]phenyl]phenyl]-9-phenylcarbazol-3-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 165019490
N-(3,4-diphenylphenyl)-11-phenyl-N-(4-phenylphenyl)-6b,10a-dihydrobenzo[a]carbazol-3-amine
CID 175614803
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
N-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 154947238
7-(4a,9a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168721277

Frequently Asked Questions

What is the IUPAC name of CID 88967344?
The IUPAC name of CID 88967344 (CID 88967344) is not available.
What is the SMILES notation for CID 88967344?
The canonical SMILES for CID 88967344 is [B]c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3C=CC=CC3N4c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of CID 88967344?
The InChIKey is ZEGGLHJFFADZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN2/c47-44-29-28-39(40-15-7-8-16-41(40)44)34-21-25-37(26-22-34)48(36-23-19-33(20-24-36)32-11-3-1-4-12-32)38-27-30-46-43(31-38)42-17-9-10-18-45(42)49(46)35-13-5-2-6-14-35/h1-31,42,45H.
What are the key properties of CID 88967344?
CID 88967344 has a molecular weight of 624.60 g/mol, XLogP of 11.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88967344 is sourced from PubChem (CID 88967344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).