8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C135H89N13O — CID 159724833

About 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 159724833) has the molecular formula C135H89N13O and a molecular weight of 1909.29 g/mol. Its IUPAC name is 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 159724833
• Molecular Formula: C135H89N13O
• Molecular Weight: 1909.29 g/mol
• Exact Mass: 1907.73
• IUPAC Name: 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: CC1(C)c2cccnc2-c2ncc(N3c4ccccc4-c4c(n(-c5ccccc5)c5ccccc45)-c4ccccc43)cc21.c1ccc(-c2cc(-c3cccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)c3)cc(-n3c4ccncc4c4cnccc43)c2)cc1.c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4cncc5c4oc4ccncc45)c2)c2ccccc2-3)cc1
• InChI: InChI=1S/C54H35N5.C42H26N4O.C39H28N4/c1-3-14-36(15-4-1)38-30-39(33-42(32-38)58-51-26-28-55-34-46(51)47-35-56-29-27-52(47)58)37-16-13-19-41(31-37)57-48-23-10-7-20-43(48)53-44-21-8-11-24-49(44)59(40-17-5-2-6-18-40)54(53)45-22-9-12-25-50(45)57;1-2-12-28(13-3-1)46-37-19-8-5-16-31(37)40-30-15-4-7-18-36(30)45(38-20-9-6-17-32(38)41(40)46)29-14-10-11-27(23-29)33-24-44-26-35-34-25-43-22-21-39(34)47-42(33)35;1-39(2)30-18-12-22-40-36(30)37-31(39)23-26(24-41-37)42-32-19-9-6-15-27(32)35-28-16-7-10-20-33(28)43(25-13-4-3-5-14-25)38(35)29-17-8-11-21-34(29)42/h1-35H;1-26H;3-24H,1-2H3
• InChIKey: NAMQNCBJNDJFEA-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 119.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.29
LogP ≤ 5	34.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 159724833) is 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is CC1(C)c2cccnc2-c2ncc(N3c4ccccc4-c4c(n(-c5ccccc5)c5ccccc45)-c4ccccc43)cc21.c1ccc(-c2cc(-c3cccc(N4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)c3)cc(-n3c4ccncc4c4cnccc43)c2)cc1.c1ccc(-n2c3c(c4ccccc42)-c2ccccc2N(c2cccc(-c4cncc5c4oc4ccncc45)c2)c2ccccc2-3)cc1.

What is the InChIKey of 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is NAMQNCBJNDJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N5.C42H26N4O.C39H28N4/c1-3-14-36(15-4-1)38-30-39(33-42(32-38)58-51-26-28-55-34-46(51)47-35-56-29-27-52(47)58)37-16-13-19-41(31-37)57-48-23-10-7-20-43(48)53-44-21-8-11-24-49(44)59(40-17-5-2-6-18-40)54(53)45-22-9-12-25-50(45)57;1-2-12-28(13-3-1)46-37-19-8-5-16-31(37)40-30-15-4-7-18-36(30)45(38-20-9-6-17-32(38)41(40)46)29-14-10-11-27(23-29)33-24-44-26-35-34-25-43-22-21-39(34)47-42(33)35;1-39(2)30-18-12-22-40-36(30)37-31(39)23-26(24-41-37)42-32-19-9-6-15-27(32)35-28-16-7-10-20-33(28)43(25-13-4-3-5-14-25)38(35)29-17-8-11-21-34(29)42/h1-35H;1-26H;3-24H,1-2H3.

What are the key properties of 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 1909.29 g/mol, XLogP of 34.92, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;6-[3-(22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-8-yl)phenyl]-8-oxa-4,12-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;22-phenyl-8-[3-[3-phenyl-5-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 159724833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).