5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

C62H48N6S2 — CID 130353497

IUPAC5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCc1cc(-c2cccc(N3c4ccccc4CCc4ccccc43)c2)cc(C)c1-c1nc2nc3nc(-c4c(C)cc(-c5cccc(N6c7ccccc7CCc7ccccc76)c5)cc4C)sc3nc2s1
InChIInChI=1S/C62H48N6S2/c1-37-31-47(45-19-13-21-49(35-45)67-51-23-9-5-15-41(51)27-28-42-16-6-10-24-52(42)67)32-38(2)55(37)59-64-57-61(69-59)66-62-58(63-57)65-60(70-62)56-39(3)33-48(34-40(56)4)46-20-14-22-50(36-46)68-53-25-11-7-17-43(53)29-30-44-18-8-12-26-54(44)68/h5-26,31-36H,27-30H2,1-4H3
InChIKeyPSEQIVHCYVOKIW-UHFFFAOYSA-N
MW941.24 g/mol
LogP16.73
Rot. Bonds6

About 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (PubChem CID 130353497) has the molecular formula C62H48N6S2 and a molecular weight of 941.24 g/mol. Its IUPAC name is 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.

Molecular Properties

Compound Name5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
PubChem CID130353497
Molecular FormulaC62H48N6S2
Molecular Weight941.24 g/mol
Exact Mass940.34
IUPAC Name5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCc1cc(-c2cccc(N3c4ccccc4CCc4ccccc43)c2)cc(C)c1-c1nc2nc3nc(-c4c(C)cc(-c5cccc(N6c7ccccc7CCc7ccccc76)c5)cc4C)sc3nc2s1
InChIInChI=1S/C62H48N6S2/c1-37-31-47(45-19-13-21-49(35-45)67-51-23-9-5-15-41(51)27-28-42-16-6-10-24-52(42)67)32-38(2)55(37)59-64-57-61(69-59)66-62-58(63-57)65-60(70-62)56-39(3)33-48(34-40(56)4)46-20-14-22-50(36-46)68-53-25-11-7-17-43(53)29-30-44-18-8-12-26-54(44)68/h5-26,31-36H,27-30H2,1-4H3
InChIKeyPSEQIVHCYVOKIW-UHFFFAOYSA-N
XLogP16.73
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.24
LogP ≤ 516.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The IUPAC name of 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (CID 130353497) is 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.
What is the SMILES notation for 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The canonical SMILES for 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is Cc1cc(-c2cccc(N3c4ccccc4CCc4ccccc43)c2)cc(C)c1-c1nc2nc3nc(-c4c(C)cc(-c5cccc(N6c7ccccc7CCc7ccccc76)c5)cc4C)sc3nc2s1.
What is the InChIKey of 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The InChIKey is PSEQIVHCYVOKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N6S2/c1-37-31-47(45-19-13-21-49(35-45)67-51-23-9-5-15-41(51)27-28-42-16-6-10-24-52(42)67)32-38(2)55(37)59-64-57-61(69-59)66-62-58(63-57)65-60(70-62)56-39(3)33-48(34-40(56)4)46-20-14-22-50(36-46)68-53-25-11-7-17-43(53)29-30-44-18-8-12-26-54(44)68/h5-26,31-36H,27-30H2,1-4H3.
What are the key properties of 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene has a molecular weight of 941.24 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]-2,6-dimethylphenyl]-4,12-dithia-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is sourced from PubChem (CID 130353497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).