14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

C64H44N2 — CID 134534645

About 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (PubChem CID 134534645) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

Molecular Properties

• Compound Name: 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• PubChem CID: 134534645
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• SMILES: Cc1cc(-c2ccc(-c3cccc4c3c3cccc5c6cc(-c7ccc(-c8ccccc8C)c(C)c7)ccc6n4c53)cc2C)ccc1-c1ccc2c(c1)c1cccc3c4ccccc4n2c31
• InChI: InChI=1S/C64H44N2/c1-37-12-5-6-13-48(37)49-29-22-41(32-40(49)4)42-25-30-60-56(35-42)54-18-10-19-55-62-50(15-11-21-61(62)66(60)64(54)55)44-24-28-46(39(3)34-44)43-23-27-47(38(2)33-43)45-26-31-59-57(36-45)53-17-9-16-52-51-14-7-8-20-58(51)65(59)63(52)53/h5-36H,1-4H3
• InChIKey: NVNJAGOQYMNQIN-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The IUPAC name of 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (CID 134534645) is 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

What is the SMILES notation for 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The canonical SMILES for 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is Cc1cc(-c2ccc(-c3cccc4c3c3cccc5c6cc(-c7ccc(-c8ccccc8C)c(C)c7)ccc6n4c53)cc2C)ccc1-c1ccc2c(c1)c1cccc3c4ccccc4n2c31.

What is the InChIKey of 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The InChIKey is NVNJAGOQYMNQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-37-12-5-6-13-48(37)49-29-22-41(32-40(49)4)42-25-30-60-56(35-42)54-18-10-19-55-62-50(15-11-21-61(62)66(60)64(54)55)44-24-28-46(39(3)34-44)43-23-27-47(38(2)33-43)45-26-31-59-57(36-45)53-17-9-16-52-51-14-7-8-20-58(51)65(59)63(52)53/h5-36H,1-4H3.

What are the key properties of 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene has a molecular weight of 841.07 g/mol, XLogP of 17.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methylphenyl]-3-methylphenyl]-5-[3-methyl-4-(2-methylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 134534645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).