N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine

C47H35N — CID 174001217

IUPACN-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILESC[C@H]1C=C(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)C=C[C@H]1c1ccccc1
InChIInChI=1S/C47H35N/c1-32-29-38(27-28-39(32)33-13-3-2-4-14-33)48(47-31-36-16-6-8-18-41(36)43-20-11-12-22-45(43)47)37-25-23-34(24-26-37)46-30-35-15-5-7-17-40(35)42-19-9-10-21-44(42)46/h2-32,39H,1H3/t32-,39+/m0/s1
InChIKeyBDOQELZHCNUWMH-NXVGIJDASA-N
MW613.80 g/mol
LogP12.98
Rot. Bonds5

About N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine

N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 174001217) has the molecular formula C47H35N and a molecular weight of 613.80 g/mol. Its IUPAC name is N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
PubChem CID174001217
Molecular FormulaC47H35N
Molecular Weight613.80 g/mol
Exact Mass613.28
IUPAC NameN-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILESC[C@H]1C=C(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)C=C[C@H]1c1ccccc1
InChIInChI=1S/C47H35N/c1-32-29-38(27-28-39(32)33-13-3-2-4-14-33)48(47-31-36-16-6-8-18-41(36)43-20-11-12-22-45(43)47)37-25-23-34(24-26-37)46-30-35-15-5-7-17-40(35)42-19-9-10-21-44(42)46/h2-32,39H,1H3/t32-,39+/m0/s1
InChIKeyBDOQELZHCNUWMH-NXVGIJDASA-N
XLogP12.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 512.98
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

N-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-N-[3-methyl-4-(4-naphthalen-1-ylphenyl)cyclohexa-1,5-dien-1-yl]phenanthren-2-amine
CID 166660433
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
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
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphthalen-2-amine
CID 166956443
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 174294103
N-(4-phenanthren-9-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenanthren-9-amine
CID 162481325

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 174001217) is N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine is C[C@H]1C=C(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)C=C[C@H]1c1ccccc1.
What is the InChIKey of N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The InChIKey is BDOQELZHCNUWMH-NXVGIJDASA-N. The full InChI is InChI=1S/C47H35N/c1-32-29-38(27-28-39(32)33-13-3-2-4-14-33)48(47-31-36-16-6-8-18-41(36)43-20-11-12-22-45(43)47)37-25-23-34(24-26-37)46-30-35-15-5-7-17-40(35)42-19-9-10-21-44(42)46/h2-32,39H,1H3/t32-,39+/m0/s1.
What are the key properties of N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine has a molecular weight of 613.80 g/mol, XLogP of 12.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-methyl-4-phenylcyclohexa-1,5-dien-1-yl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 174001217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).