[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone

C61H52N2O2 — CID 71108237

IUPAC[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone
SMILESCCC1(N(c2ccc(C)cc2)c2ccc(C(=O)c3ccccc3)cc2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C2(CC)N(c1ccc(C)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C61H52N2O2/c1-7-60(62(45-27-19-39(3)20-28-45)47-31-23-43(24-32-47)57(64)41-15-11-9-12-16-41)53-35-49-50-36-54-56(38-52(50)59(5,6)51(49)37-55(53)60)61(54,8-2)63(46-29-21-40(4)22-30-46)48-33-25-44(26-34-48)58(65)42-17-13-10-14-18-42/h9-38H,7-8H2,1-6H3
InChIKeyGKZIOXWYPLCNSR-UHFFFAOYSA-N
MW845.10 g/mol
LogP14.68
Rot. Bonds12

About [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone

[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone (PubChem CID 71108237) has the molecular formula C61H52N2O2 and a molecular weight of 845.10 g/mol. Its IUPAC name is [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone
PubChem CID71108237
Molecular FormulaC61H52N2O2
Molecular Weight845.10 g/mol
Exact Mass844.40
IUPAC Name[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone
SMILESCCC1(N(c2ccc(C)cc2)c2ccc(C(=O)c3ccccc3)cc2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C2(CC)N(c1ccc(C)cc1)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C61H52N2O2/c1-7-60(62(45-27-19-39(3)20-28-45)47-31-23-43(24-32-47)57(64)41-15-11-9-12-16-41)53-35-49-50-36-54-56(38-52(50)59(5,6)51(49)37-55(53)60)61(54,8-2)63(46-29-21-40(4)22-30-46)48-33-25-44(26-34-48)58(65)42-17-13-10-14-18-42/h9-38H,7-8H2,1-6H3
InChIKeyGKZIOXWYPLCNSR-UHFFFAOYSA-N
XLogP14.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone?
The IUPAC name of [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone (CID 71108237) is [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone.
What is the SMILES notation for [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone?
The canonical SMILES for [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone is CCC1(N(c2ccc(C)cc2)c2ccc(C(=O)c3ccccc3)cc2)c2cc3c(cc21)C(C)(C)c1cc2c(cc1-3)C2(CC)N(c1ccc(C)cc1)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone?
The InChIKey is GKZIOXWYPLCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N2O2/c1-7-60(62(45-27-19-39(3)20-28-45)47-31-23-43(24-32-47)57(64)41-15-11-9-12-16-41)53-35-49-50-36-54-56(38-52(50)59(5,6)51(49)37-55(53)60)61(54,8-2)63(46-29-21-40(4)22-30-46)48-33-25-44(26-34-48)58(65)42-17-13-10-14-18-42/h9-38H,7-8H2,1-6H3.
What are the key properties of [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone?
[4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone has a molecular weight of 845.10 g/mol, XLogP of 14.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[13-(N-(4-benzoylphenyl)-4-methylanilino)-5,13-diethyl-9,9-dimethyl-5-pentacyclo[8.5.0.02,8.04,6.012,14]pentadeca-1(15),2,4(6),7,10,12(14)-hexaenyl]-4-methylanilino)phenyl]-phenylmethanone is sourced from PubChem (CID 71108237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).