3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine

C51H50N2 — CID 121277488

IUPAC3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine
SMILESCc1c(N(c2ccccc2)c2ccc(C3CCCCC3)cc2)c2ccccc2c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)ccc12
InChIInChI=1S/C51H50N2/c1-37-47-35-34-46(52(42-20-10-4-11-21-42)44-30-26-40(27-31-44)38-16-6-2-7-17-38)36-50(47)48-24-14-15-25-49(48)51(37)53(43-22-12-5-13-23-43)45-32-28-41(29-33-45)39-18-8-3-9-19-39/h4-5,10-15,20-36,38-39H,2-3,6-9,16-19H2,1H3
InChIKeyKHXOIACMKWPZPH-UHFFFAOYSA-N
MW690.98 g/mol
LogP15.34
Rot. Bonds8

About 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine

3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine (PubChem CID 121277488) has the molecular formula C51H50N2 and a molecular weight of 690.98 g/mol. Its IUPAC name is 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine.

Molecular Properties

Compound Name3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine
PubChem CID121277488
Molecular FormulaC51H50N2
Molecular Weight690.98 g/mol
Exact Mass690.40
IUPAC Name3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine
SMILESCc1c(N(c2ccccc2)c2ccc(C3CCCCC3)cc2)c2ccccc2c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)ccc12
InChIInChI=1S/C51H50N2/c1-37-47-35-34-46(52(42-20-10-4-11-21-42)44-30-26-40(27-31-44)38-16-6-2-7-17-38)36-50(47)48-24-14-15-25-49(48)51(37)53(43-22-12-5-13-23-43)45-32-28-41(29-33-45)39-18-8-3-9-19-39/h4-5,10-15,20-36,38-39H,2-3,6-9,16-19H2,1H3
InChIKeyKHXOIACMKWPZPH-UHFFFAOYSA-N
XLogP15.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 515.34
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

9-N,10-N-bis(4-cyclohexylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine;9-N,10-N-bis(3,5-diphenylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3-phenylphenyl)anthracene-9,10-diamine
CID 157181107
2-N,6-N-bis(4-cyclohexylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopentylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine;2-N,6-N-bis(4-cyclopropylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-diphenylanthracene-2,6-diamine
CID 159030240
5-N,22-N-bis(4-cyclohexylphenyl)-25,25-dimethyl-5-N,22-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,22-diamine
CID 121430654
3-chloro-N-(4-cyclohexylphenyl)-N-phenylaniline
CID 177098600
6-N,17-N-bis(4-cyclohexylphenyl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032183
9-N,9-N,10-N,10-N-tetrakis[4-[3-[4-(N-phenylanilino)phenyl]cyclobutyl]phenyl]anthracene-9,10-diamine
CID 22886967
2-N,6-N-bis(4-cyclopentylphenyl)-2-N,6-N-bis(4-methylphenyl)-9,10-dinaphthalen-1-ylanthracene-2,6-diamine
CID 143986213
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
2-cyclohexyl-6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
CID 59793136
5-N,9-N-bis(4-cyclohexylphenyl)-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 90263495
5-N,5-N,20-N,20-N-tetrakis(4-cyclohexylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene-5,20-diamine
CID 121430893
3-carbazol-9-yl-N,N-bis(4-cyclohexylphenyl)aniline
CID 164939404

Frequently Asked Questions

What is the IUPAC name of 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine?
The IUPAC name of 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine (CID 121277488) is 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine.
What is the SMILES notation for 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine?
The canonical SMILES for 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine is Cc1c(N(c2ccccc2)c2ccc(C3CCCCC3)cc2)c2ccccc2c2cc(N(c3ccccc3)c3ccc(C4CCCCC4)cc3)ccc12.
What is the InChIKey of 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine?
The InChIKey is KHXOIACMKWPZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N2/c1-37-47-35-34-46(52(42-20-10-4-11-21-42)44-30-26-40(27-31-44)38-16-6-2-7-17-38)36-50(47)48-24-14-15-25-49(48)51(37)53(43-22-12-5-13-23-43)45-32-28-41(29-33-45)39-18-8-3-9-19-39/h4-5,10-15,20-36,38-39H,2-3,6-9,16-19H2,1H3.
What are the key properties of 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine?
3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine has a molecular weight of 690.98 g/mol, XLogP of 15.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,9-N-bis(4-cyclohexylphenyl)-10-methyl-3-N,9-N-diphenylphenanthrene-3,9-diamine is sourced from PubChem (CID 121277488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).