11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C45H30N2O2 — CID 165059582

IUPAC11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESCc1cc2c(=O)c3ccccc3n3c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc4c(=O)c(c1)c23
InChIInChI=1S/C45H30N2O2/c1-29-26-38-43-39(27-29)45(49)37-25-24-34(28-42(37)47(43)41-19-11-9-17-36(41)44(38)48)46(33-22-20-31(21-23-33)30-12-4-2-5-13-30)40-18-10-8-16-35(40)32-14-6-3-7-15-32/h2-28H,1H3
InChIKeyWOBYCGSPCCNYRY-UHFFFAOYSA-N
MW630.75 g/mol
LogP10.67
Rot. Bonds5

About 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 165059582) has the molecular formula C45H30N2O2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
PubChem CID165059582
Molecular FormulaC45H30N2O2
Molecular Weight630.75 g/mol
Exact Mass630.23
IUPAC Name11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESCc1cc2c(=O)c3ccccc3n3c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc4c(=O)c(c1)c23
InChIInChI=1S/C45H30N2O2/c1-29-26-38-43-39(27-29)45(49)37-25-24-34(28-42(37)47(43)41-19-11-9-17-36(41)44(38)48)46(33-22-20-31(21-23-33)30-12-4-2-5-13-30)40-18-10-8-16-35(40)32-14-6-3-7-15-32/h2-28H,1H3
InChIKeyWOBYCGSPCCNYRY-UHFFFAOYSA-N
XLogP10.67
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione with MolForge

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Related Compounds

N-phenyl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-amine
CID 118179927
N,9-bis(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138668241
13-N,28-N-bis(3-methylphenyl)-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 168724176
9-N,24-N,3,18-tetraphenyl-9-N,24-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-9,24-diamine
CID 138746092
N-[4-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]phenyl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 123734450
9-phenyl-N-(2-phenylphenyl)-N-[4-[4-(2-phenyl-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 167019949
13-N,28-N-diphenyl-13-N,28-N-bis(2-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,13-N,28-N,28-N-tetrakis(2-methyl-5-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine;13-N,13-N,28-N,28-N-tetrakis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 160848639
13-N,28-N-bis(2,4-diphenylphenyl)-13-N,28-N-diphenyl-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
CID 138506916
16-(N-(4-naphthalen-1-ylphenyl)anilino)-4-phenoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 165079126
6-N,22-N-bis(2,5-dimethylphenyl)-6-N,22-N-bis(4-methylphenyl)-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,22-N-bis(3,5-dimethylphenyl)-6-N,22-N-bis(2-methylphenyl)-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,22-N,14-triphenyl-6-N,22-N-bis(2-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;6-N,22-N,14-triphenyl-6-N,22-N-bis(3-phenylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 161352071
2-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155304911
10-N,25-N-diphenyl-10-N,25-N-bis(3-phenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-10,25-diamine
CID 138746120

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The IUPAC name of 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 165059582) is 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.
What is the SMILES notation for 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The canonical SMILES for 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is Cc1cc2c(=O)c3ccccc3n3c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)ccc4c(=O)c(c1)c23.
What is the InChIKey of 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The InChIKey is WOBYCGSPCCNYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2O2/c1-29-26-38-43-39(27-29)45(49)37-25-24-34(28-42(37)47(43)41-19-11-9-17-36(41)44(38)48)46(33-22-20-31(21-23-33)30-12-4-2-5-13-30)40-18-10-8-16-35(40)32-14-6-3-7-15-32/h2-28H,1H3.
What are the key properties of 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 630.75 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-(4-phenyl-N-(2-phenylphenyl)anilino)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 165059582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).