2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine

C54H35BrN2 — CID 164533977

IUPAC2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine
SMILESBrc1c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)cccc1N(c1ccc2ccccc2c1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C54H35BrN2/c55-54-50(56(42-30-28-36-14-1-3-16-38(36)32-42)52-34-40-18-5-7-20-44(40)46-22-9-11-24-48(46)52)26-13-27-51(54)57(43-31-29-37-15-2-4-17-39(37)33-43)53-35-41-19-6-8-21-45(41)47-23-10-12-25-49(47)53/h1-35H
InChIKeyXCBQNVQENDVUCS-UHFFFAOYSA-N
MW791.79 g/mol
LogP16.31
Rot. Bonds6

About 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine

2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine (PubChem CID 164533977) has the molecular formula C54H35BrN2 and a molecular weight of 791.79 g/mol. Its IUPAC name is 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine
PubChem CID164533977
Molecular FormulaC54H35BrN2
Molecular Weight791.79 g/mol
Exact Mass790.20
IUPAC Name2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine
SMILESBrc1c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)cccc1N(c1ccc2ccccc2c1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C54H35BrN2/c55-54-50(56(42-30-28-36-14-1-3-16-38(36)32-42)52-34-40-18-5-7-20-44(40)46-22-9-11-24-48(46)52)26-13-27-51(54)57(43-31-29-37-15-2-4-17-39(37)33-43)53-35-41-19-6-8-21-45(41)47-23-10-12-25-49(47)53/h1-35H
InChIKeyXCBQNVQENDVUCS-UHFFFAOYSA-N
XLogP16.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.79
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 146819337
CID 146819337
naphthalene;2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 161142905
4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-4-N-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-2-ylanilino)anilino]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine;4-N-naphthalen-2-yl-1-N-[4-[4-[4-[naphthalen-2-yl(phenanthren-9-yl)amino]-N-phenanthren-9-ylanilino]phenyl]phenyl]-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine;1-N-naphthalen-1-yl-1-N-[4-[4-[N-naphthalen-1-yl-4-(N-phenanthren-9-ylanilino)anilino]phenyl]phenyl]-4-N-phenanthren-9-yl-4-N-phenylbenzene-1,4-diamine
CID 160725263
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-phenylphenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 163586209
2-N,2-N,6-N,6-N-tetranaphthalen-1-ylnaphthalene-2,6-diamine
CID 159424391
N-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine;N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 163909892
N-naphthalen-2-yl-N-phenanthren-9-yldibenzofuran-2-amine
CID 118405743
N-naphthalen-2-yl-N-(2-phenylnaphthalen-1-yl)phenanthren-9-amine
CID 164774155
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
N-(3-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)phenanthren-9-amine
CID 155303616
N-[6-[4-(N-[4-[6-(N-phenanthren-9-ylanilino)naphthalen-2-yl]phenyl]anilino)phenyl]naphthalen-2-yl]-N-phenylphenanthren-9-amine
CID 59690812
N-(3-methylphenyl)-N-phenanthren-9-ylphenanthren-4-amine
CID 140898012

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine?
The IUPAC name of 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine (CID 164533977) is 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine?
The canonical SMILES for 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine is Brc1c(N(c2ccc3ccccc3c2)c2cc3ccccc3c3ccccc23)cccc1N(c1ccc2ccccc2c1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine?
The InChIKey is XCBQNVQENDVUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BrN2/c55-54-50(56(42-30-28-36-14-1-3-16-38(36)32-42)52-34-40-18-5-7-20-44(40)46-22-9-11-24-48(46)52)26-13-27-51(54)57(43-31-29-37-15-2-4-17-39(37)33-43)53-35-41-19-6-8-21-45(41)47-23-10-12-25-49(47)53/h1-35H.
What are the key properties of 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine?
2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine has a molecular weight of 791.79 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N,3-N-dinaphthalen-2-yl-1-N,3-N-di(phenanthren-9-yl)benzene-1,3-diamine is sourced from PubChem (CID 164533977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).