9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine

C46H44N2 — CID 21480306

IUPAC9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
SMILESCCCCc1ccc(N(c2ccccc2)c2c(N(c3ccccc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C46H44N2/c1-3-5-17-35-27-31-39(32-28-35)47(37-19-9-7-10-20-37)45-43-25-15-13-23-41(43)42-24-14-16-26-44(42)46(45)48(38-21-11-8-12-22-38)40-33-29-36(30-34-40)18-6-4-2/h7-16,19-34H,3-6,17-18H2,1-2H3
InChIKeyGUTHRHPNLPDDDO-UHFFFAOYSA-N
MW624.87 g/mol
LogP13.62
Rot. Bonds12

About 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine

9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine (PubChem CID 21480306) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
PubChem CID21480306
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine
SMILESCCCCc1ccc(N(c2ccccc2)c2c(N(c3ccccc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C46H44N2/c1-3-5-17-35-27-31-39(32-28-35)47(37-19-9-7-10-20-37)45-43-25-15-13-23-41(43)42-24-14-16-26-44(42)46(45)48(38-21-11-8-12-22-38)40-33-29-36(30-34-40)18-6-4-2/h7-16,19-34H,3-6,17-18H2,1-2H3
InChIKeyGUTHRHPNLPDDDO-UHFFFAOYSA-N
XLogP13.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
9-N,10-N-diphenyl-9-N,10-N-bis(4-propylphenyl)anthracene-9,10-diamine
CID 161046775
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-octadecyl-N,N-diphenylaniline
CID 162035815
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
1-N,4-N-bis(3,5-dibutylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 19842982

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine (CID 21480306) is 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine is CCCCc1ccc(N(c2ccccc2)c2c(N(c3ccccc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine?
The InChIKey is GUTHRHPNLPDDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2/c1-3-5-17-35-27-31-39(32-28-35)47(37-19-9-7-10-20-37)45-43-25-15-13-23-41(43)42-24-14-16-26-44(42)46(45)48(38-21-11-8-12-22-38)40-33-29-36(30-34-40)18-6-4-2/h7-16,19-34H,3-6,17-18H2,1-2H3.
What are the key properties of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine?
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine has a molecular weight of 624.87 g/mol, XLogP of 13.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-diphenylphenanthrene-9,10-diamine is sourced from PubChem (CID 21480306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).