13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C150H101N9 — CID 158284778

About 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 158284778) has the molecular formula C150H101N9 and a molecular weight of 2029.52 g/mol. Its IUPAC name is 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 158284778
• Molecular Formula: C150H101N9
• Molecular Weight: 2029.52 g/mol
• Exact Mass: 2027.82
• IUPAC Name: 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc(C3(c4ccccc4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3C3(c4ccccc4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1
• InChI: InChI=1S/C56H39N3.2C47H31N3/c1-55(2)47-33-38(54-57-49(36-17-6-3-7-18-36)35-50(58-54)37-19-8-4-9-20-37)29-31-41(47)42-32-30-40(34-48(42)55)56(39-21-10-5-11-22-39)45-25-13-15-28-52(45)59-51-27-14-12-23-43(51)44-24-16-26-46(56)53(44)59;1-4-17-32(18-5-1)41-31-42(33-19-6-2-7-20-33)49-46(48-41)37-24-10-12-26-38(37)47(34-21-8-3-9-22-34)39-27-13-15-30-44(39)50-43-29-14-11-23-35(43)36-25-16-28-40(47)45(36)50;1-4-16-32(17-5-1)41-31-42(33-18-6-2-7-19-33)49-46(48-41)34-20-14-23-36(30-34)47(35-21-8-3-9-22-35)39-26-11-13-29-44(39)50-43-28-12-10-24-37(43)38-25-15-27-40(47)45(38)50/h3-35H,1-2H3;2*1-31H
• InChIKey: GKQIRPAKXSAGRG-UHFFFAOYSA-N
• XLogP: 36.12
• TPSA: 92.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2029.52
LogP ≤ 5	36.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 158284778) is 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-c2ccc(C3(c4ccccc4)c4ccccc4-n4c5ccccc5c5cccc3c54)cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3C3(c4ccccc4)c4ccccc4-n4c5ccccc5c5cccc3c54)n2)cc1.

What is the InChIKey of 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is GKQIRPAKXSAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3.2C47H31N3/c1-55(2)47-33-38(54-57-49(36-17-6-3-7-18-36)35-50(58-54)37-19-8-4-9-20-37)29-31-41(47)42-32-30-40(34-48(42)55)56(39-21-10-5-11-22-39)45-25-13-15-28-52(45)59-51-27-14-12-23-43(51)44-24-16-26-46(56)53(44)59;1-4-17-32(18-5-1)41-31-42(33-19-6-2-7-20-33)49-46(48-41)37-24-10-12-26-38(37)47(34-21-8-3-9-22-34)39-27-13-15-30-44(39)50-43-29-14-11-23-35(43)36-25-16-28-40(47)45(36)50;1-4-16-32(17-5-1)41-31-42(33-18-6-2-7-19-33)49-46(48-41)34-20-14-23-36(30-34)47(35-21-8-3-9-22-35)39-26-11-13-29-44(39)50-43-28-12-10-24-37(43)38-25-15-27-40(47)45(38)50/h3-35H,1-2H3;2*1-31H.

What are the key properties of 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 2029.52 g/mol, XLogP of 36.12, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[7-(4,6-diphenylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene;13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 158284778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).