5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

C43H27N3S — CID 140703665

About 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene

5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (PubChem CID 140703665) has the molecular formula C43H27N3S and a molecular weight of 617.78 g/mol. Its IUPAC name is 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

Molecular Properties

• Compound Name: 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• PubChem CID: 140703665
• Molecular Formula: C43H27N3S
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.19
• IUPAC Name: 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene
• SMILES: c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-n3c(-c4cccnc4)nc4cccc2c43)cc1
• InChI: InChI=1S/C43H27N3S/c1-3-13-30(14-4-1)43(31-15-5-2-6-16-31)35-20-10-21-37-40(35)46(42(45-37)29-12-11-25-44-27-29)38-24-23-28(26-36(38)43)32-18-9-19-34-33-17-7-8-22-39(33)47-41(32)34/h1-27H
• InChIKey: BVCZUNUKBOVBAQ-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The IUPAC name of 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene (CID 140703665) is 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene.

What is the SMILES notation for 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The canonical SMILES for 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-n3c(-c4cccnc4)nc4cccc2c43)cc1.

What is the InChIKey of 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

The InChIKey is BVCZUNUKBOVBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S/c1-3-13-30(14-4-1)43(31-15-5-2-6-16-31)35-20-10-21-37-40(35)46(42(45-37)29-12-11-25-44-27-29)38-24-23-28(26-36(38)43)32-18-9-19-34-33-17-7-8-22-39(33)47-41(32)34/h1-27H.

What are the key properties of 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene?

5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene has a molecular weight of 617.78 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzothiophen-4-yl-8,8-diphenyl-15-pyridin-3-yl-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12,14-heptaene is sourced from PubChem (CID 140703665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).