17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

C41H28N2S — CID 130453477

About 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene

17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (PubChem CID 130453477) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.

Molecular Properties

• Compound Name: 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
• PubChem CID: 130453477
• Molecular Formula: C41H28N2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.20
• IUPAC Name: 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene
• SMILES: C1=CCCC(c2cc(-c3cccc(N4C=Cc5c6c4cccc6cc4sc6ccccc6c54)c3)cc(-c3ccccc3)n2)=C1
• InChI: InChI=1S/C41H28N2S/c1-3-11-27(12-4-1)35-24-31(25-36(42-35)28-13-5-2-6-14-28)29-15-9-17-32(23-29)43-22-21-34-40-30(16-10-19-37(40)43)26-39-41(34)33-18-7-8-20-38(33)44-39/h1-5,7-13,15-26H,6,14H2
• InChIKey: LHJIXJVUKUPFFZ-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 16.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?

The IUPAC name of 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene (CID 130453477) is 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene.

What is the SMILES notation for 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?

The canonical SMILES for 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is C1=CCCC(c2cc(-c3cccc(N4C=Cc5c6c4cccc6cc4sc6ccccc6c54)c3)cc(-c3ccccc3)n2)=C1.

What is the InChIKey of 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?

The InChIKey is LHJIXJVUKUPFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-3-11-27(12-4-1)35-24-31(25-36(42-35)28-13-5-2-6-14-28)29-15-9-17-32(23-29)43-22-21-34-40-30(16-10-19-37(40)43)26-39-41(34)33-18-7-8-20-38(33)44-39/h1-5,7-13,15-26H,6,14H2.

What are the key properties of 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene?

17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene has a molecular weight of 580.76 g/mol, XLogP of 11.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-4-pyridinyl)phenyl]-9-thia-17-azapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3,5,7,11,13,15,18-nonaene is sourced from PubChem (CID 130453477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).