5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide

C66H72N4O2 — CID 12964572

IUPAC5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide
SMILESCc1cc(C2(c3cc(C)c(NC(=O)c4cc5cc(C(=O)Nc6c(C)cc(C7(c8cc(C)c(N)c(C)c8)CCCCC7)cc6C)c6cccc(C)c6c5c5c(C)cccc45)c(C)c3)CCCCC2)cc(C)c1N
InChIInChI=1S/C66H72N4O2/c1-37-19-17-21-52-54(63(71)69-61-43(7)31-50(32-44(61)8)65(23-13-11-14-24-65)48-27-39(3)59(67)40(4)28-48)35-47-36-55(53-22-18-20-38(2)57(53)58(47)56(37)52)64(72)70-62-45(9)33-51(34-46(62)10)66(25-15-12-16-26-66)49-29-41(5)60(68)42(6)30-49/h17-22,27-36H,11-16,23-26,67-68H2,1-10H3,(H,69,71)(H,70,72)
InChIKeyYJACGDVSFDRJIF-UHFFFAOYSA-N
MW953.33 g/mol
LogP16.40
Rot. Bonds8

About 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide

5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide (PubChem CID 12964572) has the molecular formula C66H72N4O2 and a molecular weight of 953.33 g/mol. Its IUPAC name is 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide
PubChem CID12964572
Molecular FormulaC66H72N4O2
Molecular Weight953.33 g/mol
Exact Mass952.57
IUPAC Name5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide
SMILESCc1cc(C2(c3cc(C)c(NC(=O)c4cc5cc(C(=O)Nc6c(C)cc(C7(c8cc(C)c(N)c(C)c8)CCCCC7)cc6C)c6cccc(C)c6c5c5c(C)cccc45)c(C)c3)CCCCC2)cc(C)c1N
InChIInChI=1S/C66H72N4O2/c1-37-19-17-21-52-54(63(71)69-61-43(7)31-50(32-44(61)8)65(23-13-11-14-24-65)48-27-39(3)59(67)40(4)28-48)35-47-36-55(53-22-18-20-38(2)57(53)58(47)56(37)52)64(72)70-62-45(9)33-51(34-46(62)10)66(25-15-12-16-26-66)49-29-41(5)60(68)42(6)30-49/h17-22,27-36H,11-16,23-26,67-68H2,1-10H3,(H,69,71)(H,70,72)
InChIKeyYJACGDVSFDRJIF-UHFFFAOYSA-N
XLogP16.40
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.33
LogP ≤ 516.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide with MolForge

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Related Compounds

benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate
CID 10813700
4-fluoro-N-[4-[1-[4-[(4-fluorobenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]benzamide
CID 102377297
3-[[4-[1-[4-[(4-tert-butylbenzoyl)amino]-3,5-dimethylphenyl]cyclohexyl]-2,6-dimethylphenyl]carbamoyl]benzoic acid
CID 101075473
methyl 1,12-dimethyl-8-[(4-sulfanylphenyl)carbamoyl]benzo[c]phenanthrene-5-carboxylate
CID 102292393
2-amino-N-(2,6-dimethylphenyl)-5-methylbenzamide
CID 55083036
N-(4-amino-2,6-dimethylphenyl)-2-methoxy-3-methylbenzamide
CID 50880475
2,3-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 8760033
N-(2-amino-6-methylphenyl)-2,4-dimethylbenzamide
CID 43330062
2-amino-3,5-dichloro-N-(2,6-dimethylphenyl)benzamide
CID 1479317
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclotetradecyl]-2,6-dimethylphenol
CID 154629594
5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzamide
CID 65307111
N-(2-amino-6-methylphenyl)-2,4-dibromobenzamide
CID 107937350

Frequently Asked Questions

What is the IUPAC name of 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide?
The IUPAC name of 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide (CID 12964572) is 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide.
What is the SMILES notation for 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide?
The canonical SMILES for 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide is Cc1cc(C2(c3cc(C)c(NC(=O)c4cc5cc(C(=O)Nc6c(C)cc(C7(c8cc(C)c(N)c(C)c8)CCCCC7)cc6C)c6cccc(C)c6c5c5c(C)cccc45)c(C)c3)CCCCC2)cc(C)c1N.
What is the InChIKey of 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide?
The InChIKey is YJACGDVSFDRJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72N4O2/c1-37-19-17-21-52-54(63(71)69-61-43(7)31-50(32-44(61)8)65(23-13-11-14-24-65)48-27-39(3)59(67)40(4)28-48)35-47-36-55(53-22-18-20-38(2)57(53)58(47)56(37)52)64(72)70-62-45(9)33-51(34-46(62)10)66(25-15-12-16-26-66)49-29-41(5)60(68)42(6)30-49/h17-22,27-36H,11-16,23-26,67-68H2,1-10H3,(H,69,71)(H,70,72).
What are the key properties of 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide?
5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide has a molecular weight of 953.33 g/mol, XLogP of 16.40, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,8-N-bis[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]-1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxamide is sourced from PubChem (CID 12964572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).