11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene

C164H104N16S — CID 158855948

About 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene

11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene (PubChem CID 158855948) has the molecular formula C164H104N16S and a molecular weight of 2330.81 g/mol. Its IUPAC name is 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene
• PubChem CID: 158855948
• Molecular Formula: C164H104N16S
• Molecular Weight: 2330.81 g/mol
• Exact Mass: 2328.84
• IUPAC Name: 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene
• SMILES: c1ccc(-c2cnc(-n3c4cc5c(ccn5-c5ccccc5)cc4c4ccc5ccccc5c43)cn2)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5cc6ccccc6s5)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5ccc6ccccc6n5)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5cncc6ccccc56)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5nncc6ccccc56)c4cc32)cc1
• InChI: InChI=1S/C34H22N4.2C33H21N3.C32H20N4.C32H20N2S/c1-3-10-24(11-4-1)30-21-36-33(22-35-30)38-32-20-31-25(17-18-37(31)26-12-5-2-6-13-26)19-29(32)28-16-15-23-9-7-8-14-27(23)34(28)38;1-2-10-25(11-3-1)35-17-16-23-18-29-28-15-14-22-8-4-7-13-27(22)33(28)36(31(29)19-30(23)35)32-21-34-20-24-9-5-6-12-26(24)32;1-2-10-25(11-3-1)35-19-18-24-20-28-27-16-14-22-8-4-6-12-26(22)33(27)36(31(28)21-30(24)35)32-17-15-23-9-5-7-13-29(23)34-32;1-2-10-24(11-3-1)35-17-16-22-18-28-27-15-14-21-8-4-6-12-25(21)31(27)36(30(28)19-29(22)35)32-26-13-7-5-9-23(26)20-33-34-32;1-2-10-24(11-3-1)33-17-16-22-18-27-26-15-14-21-8-4-6-12-25(21)32(26)34(29(27)20-28(22)33)31-19-23-9-5-7-13-30(23)35-31/h1-22H;2*1-21H;1-20H;1-20H
• InChIKey: JAAYZKAEKKPEAC-UHFFFAOYSA-N
• XLogP: 42.12
• TPSA: 126.64 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.81
LogP ≤ 5	42.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene?

The IUPAC name of 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene (CID 158855948) is 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene.

What is the SMILES notation for 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene?

The canonical SMILES for 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene is c1ccc(-c2cnc(-n3c4cc5c(ccn5-c5ccccc5)cc4c4ccc5ccccc5c43)cn2)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5cc6ccccc6s5)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5ccc6ccccc6n5)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5cncc6ccccc56)c4cc32)cc1.c1ccc(-n2ccc3cc4c5ccc6ccccc6c5n(-c5nncc6ccccc56)c4cc32)cc1.

What is the InChIKey of 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene?

The InChIKey is JAAYZKAEKKPEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4.2C33H21N3.C32H20N4.C32H20N2S/c1-3-10-24(11-4-1)30-21-36-33(22-35-30)38-32-20-31-25(17-18-37(31)26-12-5-2-6-13-26)19-29(32)28-16-15-23-9-7-8-14-27(23)34(28)38;1-2-10-25(11-3-1)35-17-16-23-18-29-28-15-14-22-8-4-7-13-27(22)33(28)36(31(29)19-30(23)35)32-21-34-20-24-9-5-6-12-26(24)32;1-2-10-25(11-3-1)35-19-18-24-20-28-27-16-14-22-8-4-6-12-26(22)33(27)36(31(28)21-30(24)35)32-17-15-23-9-5-7-13-29(23)34-32;1-2-10-24(11-3-1)35-17-16-22-18-28-27-15-14-21-8-4-6-12-25(21)31(27)36(30(28)19-29(22)35)32-26-13-7-5-9-23(26)20-33-34-32;1-2-10-24(11-3-1)33-17-16-22-18-27-26-15-14-21-8-4-6-12-25(21)32(26)34(29(27)20-28(22)33)31-19-23-9-5-7-13-30(23)35-31/h1-22H;2*1-21H;1-20H;1-20H.

What are the key properties of 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene?

11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene has a molecular weight of 2330.81 g/mol, XLogP of 42.12, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-benzothiophen-2-yl)-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;11-isoquinolin-4-yl-7-phenyl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-(5-phenylpyrazin-2-yl)-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-phthalazin-1-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene;7-phenyl-11-quinolin-2-yl-7,11-diazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2(10),3,5,8,13,15,17,19-nonaene is sourced from PubChem (CID 158855948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).