1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine

C48H36N2 — CID 58612530

IUPAC1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C48H36N2/c1-33-19-23-37(24-20-33)49(47-31-35-11-3-5-13-41(35)43-15-7-9-17-45(43)47)39-27-29-40(30-28-39)50(38-25-21-34(2)22-26-38)48-32-36-12-4-6-14-42(36)44-16-8-10-18-46(44)48/h3-32H,1-2H3
InChIKeyGYTWPOIDYOJCNI-UHFFFAOYSA-N
MW640.83 g/mol
LogP13.86
Rot. Bonds6

About 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine

1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine (PubChem CID 58612530) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
PubChem CID58612530
Molecular FormulaC48H36N2
Molecular Weight640.83 g/mol
Exact Mass640.29
IUPAC Name1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
SMILESCc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C48H36N2/c1-33-19-23-37(24-20-33)49(47-31-35-11-3-5-13-41(35)43-15-7-9-17-45(43)47)39-27-29-40(30-28-39)50(38-25-21-34(2)22-26-38)48-32-36-12-4-6-14-42(36)44-16-8-10-18-46(44)48/h3-32H,1-2H3
InChIKeyGYTWPOIDYOJCNI-UHFFFAOYSA-N
XLogP13.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 513.86
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

1-N,4-N-di(phenanthren-9-yl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59806609
N,N-bis(4-methylphenyl)benzo[c]phenanthren-5-amine
CID 58526455
methane;N-[4-[4-(N-phenanthren-9-ylanilino)phenyl]phenyl]-N-phenylphenanthren-9-amine
CID 160578886
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
N-(4-methylphenyl)-N-phenylphenanthren-1-amine
CID 140898022
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 118428490
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
N-(4-chlorophenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 142730125
N-[7-[(E)-2-[7-[(E)-2-[9,9-dimethyl-7-(4-methyl-N-phenanthren-9-ylanilino)fluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-N-(4-methylphenyl)phenanthren-9-amine
CID 59246131
N-(3,5-diphenylphenyl)-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 177079916

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine?
The IUPAC name of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine (CID 58612530) is 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine is Cc1ccc(N(c2ccc(N(c3ccc(C)cc3)c3cc4ccccc4c4ccccc34)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine?
The InChIKey is GYTWPOIDYOJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-33-19-23-37(24-20-33)49(47-31-35-11-3-5-13-41(35)43-15-7-9-17-45(43)47)39-27-29-40(30-28-39)50(38-25-21-34(2)22-26-38)48-32-36-12-4-6-14-42(36)44-16-8-10-18-46(44)48/h3-32H,1-2H3.
What are the key properties of 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine?
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine has a molecular weight of 640.83 g/mol, XLogP of 13.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine is sourced from PubChem (CID 58612530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).