2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene

C34H28N2 — CID 139429170

IUPAC2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene
SMILESCc1ccc(N2c3cc4ccccc4cc3N(c3ccc(C)cc3)C3C=c4ccccc4=CC32)cc1
InChIInChI=1S/C34H28N2/c1-23-11-15-29(16-12-23)35-31-19-25-7-3-5-9-27(25)21-33(31)36(30-17-13-24(2)14-18-30)34-22-28-10-6-4-8-26(28)20-32(34)35/h3-22,31,33H,1-2H3
InChIKeyFZYZOHAVHLBSPE-UHFFFAOYSA-N
MW464.61 g/mol
LogP6.76
Rot. Bonds2

About 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene

2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene (PubChem CID 139429170) has the molecular formula C34H28N2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene.

Molecular Properties

Compound Name2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene
PubChem CID139429170
Molecular FormulaC34H28N2
Molecular Weight464.61 g/mol
Exact Mass464.23
IUPAC Name2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene
SMILESCc1ccc(N2c3cc4ccccc4cc3N(c3ccc(C)cc3)C3C=c4ccccc4=CC32)cc1
InChIInChI=1S/C34H28N2/c1-23-11-15-29(16-12-23)35-31-19-25-7-3-5-9-27(25)21-33(31)36(30-17-13-24(2)14-18-30)34-22-28-10-6-4-8-26(28)20-32(34)35/h3-22,31,33H,1-2H3
InChIKeyFZYZOHAVHLBSPE-UHFFFAOYSA-N
XLogP6.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 20767452
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
1,2-bis(4-methylphenyl)indole
CID 151814608
2,3-dimethyl-5,12-bis(4-phenylphenyl)benzo[b]phenazine;methane
CID 160942260
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
pentacene;toluene
CID 160618494
2,5-bis(1-benzofuran-2-yl)-1,4-bis(4-methylphenyl)pyrrolo[3,2-b]pyrrole
CID 90119948
14-(4-methylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,17,19,21,23,25-dodecaene
CID 154935176
2-methylnaphthalene chloride
CID 21193556
2-methylnaphthalene;dihydrate
CID 174912803
benzene;2-methylnaphthalene
CID 159438891
3-(4-bromophenyl)-2-(4-methylphenyl)-1,2-dihydrobenzo[g]quinazolin-4-one
CID 10321167

Frequently Asked Questions

What is the IUPAC name of 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene?
The IUPAC name of 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene (CID 139429170) is 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene.
What is the SMILES notation for 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene?
The canonical SMILES for 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene is Cc1ccc(N2c3cc4ccccc4cc3N(c3ccc(C)cc3)C3C=c4ccccc4=CC32)cc1.
What is the InChIKey of 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene?
The InChIKey is FZYZOHAVHLBSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2/c1-23-11-15-29(16-12-23)35-31-19-25-7-3-5-9-27(25)21-33(31)36(30-17-13-24(2)14-18-30)34-22-28-10-6-4-8-26(28)20-32(34)35/h3-22,31,33H,1-2H3.
What are the key properties of 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene?
2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene has a molecular weight of 464.61 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-bis(4-methylphenyl)-2,13-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),4,6,8,10,14,16,18,20-nonaene is sourced from PubChem (CID 139429170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).