2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide

C29H29N3O5S2 — CID 2269779

IUPAC2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1
InChIInChI=1S/C29H29N3O5S2/c1-15-10-17(3)26(18(4)11-15)31-38(34,35)23-14-24(28-25-21(23)8-7-9-22(25)29(33)30-28)39(36,37)32-27-19(5)12-16(2)13-20(27)6/h7-14,31-32H,1-6H3,(H,30,33)
InChIKeyVNGRQFIGVCANMR-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.86
Rot. Bonds6

About 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide

2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide (PubChem CID 2269779) has the molecular formula C29H29N3O5S2 and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide.

Molecular Properties

Compound Name2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide
PubChem CID2269779
Molecular FormulaC29H29N3O5S2
Molecular Weight563.70 g/mol
Exact Mass563.15
IUPAC Name2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide
SMILESCc1cc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1
InChIInChI=1S/C29H29N3O5S2/c1-15-10-17(3)26(18(4)11-15)31-38(34,35)23-14-24(28-25-21(23)8-7-9-22(25)29(33)30-28)39(36,37)32-27-19(5)12-16(2)13-20(27)6/h7-14,31-32H,1-6H3,(H,30,33)
InChIKeyVNGRQFIGVCANMR-UHFFFAOYSA-N
XLogP5.86
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide?
The IUPAC name of 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide (CID 2269779) is 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide.
What is the SMILES notation for 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide?
The canonical SMILES for 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide is Cc1cc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1.
What is the InChIKey of 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide?
The InChIKey is VNGRQFIGVCANMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5S2/c1-15-10-17(3)26(18(4)11-15)31-38(34,35)23-14-24(28-25-21(23)8-7-9-22(25)29(33)30-28)39(36,37)32-27-19(5)12-16(2)13-20(27)6/h7-14,31-32H,1-6H3,(H,30,33).
What are the key properties of 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide?
2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide has a molecular weight of 563.70 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-N,8-N-bis(2,4,6-trimethylphenyl)-1H-benzo[cd]indole-6,8-disulfonamide is sourced from PubChem (CID 2269779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).