2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol

C45H34N2O — CID 174295108

IUPAC2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol
SMILESCc1cc(N(c2ccc(-c3ccc4ccc5c(O)c(N)ccc5c4c3)cc2)c2ccccc2-c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C45H34N2O/c1-30-28-37(23-25-38(30)32-10-4-2-5-11-32)47(44-15-9-8-14-39(44)33-12-6-3-7-13-33)36-21-18-31(19-22-36)35-17-16-34-20-24-41-40(42(34)29-35)26-27-43(46)45(41)48/h2-29,48H,46H2,1H3
InChIKeyDZROLWDCPWZJJL-UHFFFAOYSA-N
MW618.78 g/mol
LogP12.06
Rot. Bonds6

About 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol

2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol (PubChem CID 174295108) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol.

Molecular Properties

Compound Name2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol
PubChem CID174295108
Molecular FormulaC45H34N2O
Molecular Weight618.78 g/mol
Exact Mass618.27
IUPAC Name2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol
SMILESCc1cc(N(c2ccc(-c3ccc4ccc5c(O)c(N)ccc5c4c3)cc2)c2ccccc2-c2ccccc2)ccc1-c1ccccc1
InChIInChI=1S/C45H34N2O/c1-30-28-37(23-25-38(30)32-10-4-2-5-11-32)47(44-15-9-8-14-39(44)33-12-6-3-7-13-33)36-21-18-31(19-22-36)35-17-16-34-20-24-41-40(42(34)29-35)26-27-43(46)45(41)48/h2-29,48H,46H2,1H3
InChIKeyDZROLWDCPWZJJL-UHFFFAOYSA-N
XLogP12.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123965706
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine
CID 170675902
3-methyl-4-[2-methyl-4-(3-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 121322768
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
N-[2-(4-chrysen-3-yl-2-phenylphenyl)phenyl]-N-phenylphenanthren-3-amine
CID 170141651
2-methyl-4-[3-methyl-4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(3-methyl-4-phenylphenyl)-N-(2-phenylphenyl)aniline
CID 121323397
1-phenylmethoxy-7-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]naphthalen-2-amine
CID 170048478
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-benzo[g]phenanthren-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 167183106
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol?
The IUPAC name of 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol (CID 174295108) is 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol.
What is the SMILES notation for 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol?
The canonical SMILES for 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol is Cc1cc(N(c2ccc(-c3ccc4ccc5c(O)c(N)ccc5c4c3)cc2)c2ccccc2-c2ccccc2)ccc1-c1ccccc1.
What is the InChIKey of 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol?
The InChIKey is DZROLWDCPWZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-30-28-37(23-25-38(30)32-10-4-2-5-11-32)47(44-15-9-8-14-39(44)33-12-6-3-7-13-33)36-21-18-31(19-22-36)35-17-16-34-20-24-41-40(42(34)29-35)26-27-43(46)45(41)48/h2-29,48H,46H2,1H3.
What are the key properties of 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol?
2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol has a molecular weight of 618.78 g/mol, XLogP of 12.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenanthren-1-ol is sourced from PubChem (CID 174295108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).