3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

C49H39N — CID 174293974

IUPAC3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCc1cc2c(cc1N(c1ccc(-c3cccc(-c4ccccc4)c3)cc1)c1ccc(-c3cc4ccccc4c4ccccc34)cc1)CCCC2
InChIInChI=1S/C49H39N/c1-34-30-38-14-5-6-15-41(38)33-49(34)50(43-26-22-36(23-27-43)40-18-11-17-39(31-40)35-12-3-2-4-13-35)44-28-24-37(25-29-44)48-32-42-16-7-8-19-45(42)46-20-9-10-21-47(46)48/h2-4,7-13,16-33H,5-6,14-15H2,1H3
InChIKeyMBNBVXNLGVTWON-UHFFFAOYSA-N
MW641.86 g/mol
LogP13.65
Rot. Bonds6

About 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine

3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (PubChem CID 174293974) has the molecular formula C49H39N and a molecular weight of 641.86 g/mol. Its IUPAC name is 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
PubChem CID174293974
Molecular FormulaC49H39N
Molecular Weight641.86 g/mol
Exact Mass641.31
IUPAC Name3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
SMILESCc1cc2c(cc1N(c1ccc(-c3cccc(-c4ccccc4)c3)cc1)c1ccc(-c3cc4ccccc4c4ccccc34)cc1)CCCC2
InChIInChI=1S/C49H39N/c1-34-30-38-14-5-6-15-41(38)33-49(34)50(43-26-22-36(23-27-43)40-18-11-17-39(31-40)35-12-3-2-4-13-35)44-28-24-37(25-29-44)48-32-42-16-7-8-19-45(42)46-20-9-10-21-47(46)48/h2-4,7-13,16-33H,5-6,14-15H2,1H3
InChIKeyMBNBVXNLGVTWON-UHFFFAOYSA-N
XLogP13.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 174293975
3-methyl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 174293976
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
2-methyl-N-(4-phenanthren-9-ylphenyl)-N-phenyl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 174294195
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)aniline
CID 170405702
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 169063067
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
9-methyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176757417
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
3,5,5,8,8-pentamethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-6,7-dihydronaphthalen-2-amine
CID 174294093

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The IUPAC name of 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine (CID 174293974) is 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The canonical SMILES for 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is Cc1cc2c(cc1N(c1ccc(-c3cccc(-c4ccccc4)c3)cc1)c1ccc(-c3cc4ccccc4c4ccccc34)cc1)CCCC2.
What is the InChIKey of 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
The InChIKey is MBNBVXNLGVTWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N/c1-34-30-38-14-5-6-15-41(38)33-49(34)50(43-26-22-36(23-27-43)40-18-11-17-39(31-40)35-12-3-2-4-13-35)44-28-24-37(25-29-44)48-32-42-16-7-8-19-45(42)46-20-9-10-21-47(46)48/h2-4,7-13,16-33H,5-6,14-15H2,1H3.
What are the key properties of 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine?
3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine has a molecular weight of 641.86 g/mol, XLogP of 13.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 174293974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).