13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C30H27N — CID 70892912

IUPAC13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCc1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)cc(C)c1C
InChIInChI=1S/C30H27N/c1-18-15-22(16-19(2)20(18)3)21-13-14-27-24(17-21)23-9-8-11-26-29(23)31(27)28-12-7-6-10-25(28)30(26,4)5/h6-17H,1-5H3
InChIKeyLZUVBRJZUPWGPG-UHFFFAOYSA-N
MW401.55 g/mol
LogP8.02
Rot. Bonds1

About 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 70892912) has the molecular formula C30H27N and a molecular weight of 401.55 g/mol. Its IUPAC name is 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID70892912
Molecular FormulaC30H27N
Molecular Weight401.55 g/mol
Exact Mass401.21
IUPAC Name13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCc1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)cc(C)c1C
InChIInChI=1S/C30H27N/c1-18-15-22(16-19(2)20(18)3)21-13-14-27-24(17-21)23-9-8-11-26-29(23)31(27)28-12-7-6-10-25(28)30(26,4)5/h6-17H,1-5H3
InChIKeyLZUVBRJZUPWGPG-UHFFFAOYSA-N
XLogP8.02
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852
5-(9,9-dimethyl-10-phenylacridin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67326458
(13,13-dimethyl-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)boronic acid;5-(13,13-dimethyl-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)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;molecular hydrogen
CID 159147411
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
N-[4-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 70893086
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-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;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
5-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;16-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;10-[4-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 158506811
5-(13,13-dimethyl-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)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;phenylmethoxymethanone;vanadium
CID 162249395
13,13-dimethyl-N,N-diphenyl-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-amine
CID 67325570

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 70892912) is 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is Cc1cc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2C4(C)C)cc(C)c1C.
What is the InChIKey of 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is LZUVBRJZUPWGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N/c1-18-15-22(16-19(2)20(18)3)21-13-14-27-24(17-21)23-9-8-11-26-29(23)31(27)28-12-7-6-10-25(28)30(26,4)5/h6-17H,1-5H3.
What are the key properties of 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 401.55 g/mol, XLogP of 8.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 70892912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).