14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

C46H30N4 — CID 90222950

About 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (PubChem CID 90222950) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
• PubChem CID: 90222950
• Molecular Formula: C46H30N4
• Molecular Weight: 638.77 g/mol
• Exact Mass: 638.25
• IUPAC Name: 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc7ccn(-c8ccccc8)c76)ccc54)cc3)n2)cc1
• InChI: InChI=1S/C46H30N4/c1-4-12-31(13-5-1)39-30-40(32-14-6-2-7-15-32)48-46(47-39)35-22-25-37(26-23-35)50-41-19-11-10-18-38(41)44-42(50)27-24-33-20-21-34-28-29-49(45(34)43(33)44)36-16-8-3-9-17-36/h1-30H
• InChIKey: NEBCHYCLCQDPPA-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.77
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (CID 90222950) is 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c(ccc7ccn(-c8ccccc8)c76)ccc54)cc3)n2)cc1.

What is the InChIKey of 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?

The InChIKey is NEBCHYCLCQDPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-4-12-31(13-5-1)39-30-40(32-14-6-2-7-15-32)48-46(47-39)35-22-25-37(26-23-35)50-41-19-11-10-18-38(41)44-42(50)27-24-33-20-21-34-28-29-49(45(34)43(33)44)36-16-8-3-9-17-36/h1-30H.

What are the key properties of 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?

14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene has a molecular weight of 638.77 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-4,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is sourced from PubChem (CID 90222950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).