13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene

C35H31N — CID 70886316

IUPAC13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)cc4c2n3C2=C(CCC=C2)C4(C)C)cc1
InChIInChI=1S/C35H31N/c1-22-9-13-24(14-10-22)26-17-18-32-28(19-26)29-20-27(25-15-11-23(2)12-16-25)21-31-34(29)36(32)33-8-6-5-7-30(33)35(31,3)4/h6,8-21H,5,7H2,1-4H3
InChIKeyHVGKKJPAXFTPPQ-UHFFFAOYSA-N
MW465.64 g/mol
LogP9.60
Rot. Bonds2

About 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene

13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene (PubChem CID 70886316) has the molecular formula C35H31N and a molecular weight of 465.64 g/mol. Its IUPAC name is 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene.

Molecular Properties

Compound Name13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene
PubChem CID70886316
Molecular FormulaC35H31N
Molecular Weight465.64 g/mol
Exact Mass465.25
IUPAC Name13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene
SMILESCc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)cc4c2n3C2=C(CCC=C2)C4(C)C)cc1
InChIInChI=1S/C35H31N/c1-22-9-13-24(14-10-22)26-17-18-32-28(19-26)29-20-27(25-15-11-23(2)12-16-25)21-31-34(29)36(32)33-8-6-5-7-30(33)35(31,3)4/h6,8-21H,5,7H2,1-4H3
InChIKeyHVGKKJPAXFTPPQ-UHFFFAOYSA-N
XLogP9.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene with MolForge

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Related Compounds

8,8,14,14-tetramethyl-5,11,17-tris(4-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 70893002
5,10,13,13-tetramethyl-16-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 164799461
10-(9H-acridin-10-yl)-5-(2,9-dihydro-1H-acridin-10-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene
CID 70886024
N-cyclohexa-1,5-dien-1-yl-4-[13,13-dimethyl-10-[4-(N-phenylanilino)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl]-N-phenylaniline
CID 70886323
4,7,7-trimethyl-10,15-diphenyl-5-thia-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
CID 123884726
13,13-dimethyl-N-(3-naphthalen-2-ylphenyl)-N,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-amine
CID 70886014
8-cyclohexa-1,5-dien-1-yl-5,5,21,21-tetramethyl-24-phenyl-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2,4(18),6,8,10(34),11,13,15,19,22,24,26(33),27,29,31-pentadecaene
CID 123369895
7,7-dimethyl-5-(4-methylphenyl)-8,9-dihydroindeno[2,1-b]carbazole
CID 170390566
5,10-bis(3,5-diphenylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 88855514
16-dibenzofuran-3-yl-5,10,13,13-tetramethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 164799453
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15-octaen-5-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 123739218
8,8,14,14-tetramethyl-5-phenyl-17-(10-phenyl-3,4-dihydroanthracen-9-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 70886167

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene?
The IUPAC name of 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene (CID 70886316) is 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene.
What is the SMILES notation for 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene?
The canonical SMILES for 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)cc4c2n3C2=C(CCC=C2)C4(C)C)cc1.
What is the InChIKey of 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene?
The InChIKey is HVGKKJPAXFTPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N/c1-22-9-13-24(14-10-22)26-17-18-32-28(19-26)29-20-27(25-15-11-23(2)12-16-25)21-31-34(29)36(32)33-8-6-5-7-30(33)35(31,3)4/h6,8-21H,5,7H2,1-4H3.
What are the key properties of 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene?
13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene has a molecular weight of 465.64 g/mol, XLogP of 9.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-5,10-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),17-octaene is sourced from PubChem (CID 70886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).