18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C70H48N8 — CID 155257375

About 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 155257375) has the molecular formula C70H48N8 and a molecular weight of 1001.21 g/mol. Its IUPAC name is 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 155257375
• Molecular Formula: C70H48N8
• Molecular Weight: 1001.21 g/mol
• Exact Mass: 1000.40
• IUPAC Name: 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: CC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cnc(-n6c7ccccc7c7c8c(ccc76)C(C)(C)c6ccccc6-8)nc5)n4)c3)cc2-c2c1ccc1c2c2ccccc2n1-c1ccc2cnccc2c1
• InChI: InChI=1S/C70H48N8/c1-69(2)53-22-11-8-19-49(53)61-55(69)30-32-60-64(61)51-21-10-13-24-58(51)78(60)68-72-39-47(40-73-68)67-75-65(41-15-6-5-7-16-41)74-66(76-67)45-18-14-17-42(35-45)43-26-28-54-52(37-43)62-56(70(54,3)4)29-31-59-63(62)50-20-9-12-23-57(50)77(59)48-27-25-46-38-71-34-33-44(46)36-48/h5-40H,1-4H3
• InChIKey: SIODCQMDZYNBMM-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.21
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 155257375) is 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is CC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cnc(-n6c7ccccc7c7c8c(ccc76)C(C)(C)c6ccccc6-8)nc5)n4)c3)cc2-c2c1ccc1c2c2ccccc2n1-c1ccc2cnccc2c1.

What is the InChIKey of 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is SIODCQMDZYNBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N8/c1-69(2)53-22-11-8-19-49(53)61-55(69)30-32-60-64(61)51-21-10-13-24-58(51)78(60)68-72-39-47(40-73-68)67-75-65(41-15-6-5-7-16-41)74-66(76-67)45-18-14-17-42(35-45)43-26-28-54-52(37-43)62-56(70(54,3)4)29-31-59-63(62)50-20-9-12-23-57(50)77(59)48-27-25-46-38-71-34-33-44(46)36-48/h5-40H,1-4H3.

What are the key properties of 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 1001.21 g/mol, XLogP of 16.68, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-[4-[2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)pyrimidin-5-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-isoquinolin-6-yl-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 155257375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).