2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide

C29H28N2O4S2 — CID 988097

IUPAC2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C
InChIInChI=1S/C29H28N2O4S2/c1-18-7-5-9-28(20(18)3)30-36(32,33)24-11-13-26-22(16-24)15-23-17-25(12-14-27(23)26)37(34,35)31-29-10-6-8-19(2)21(29)4/h5-14,16-17,30-31H,15H2,1-4H3
InChIKeyDPHJGRDVXCSBPJ-UHFFFAOYSA-N
MW532.69 g/mol
LogP6.09
Rot. Bonds6

About 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide

2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide (PubChem CID 988097) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide.

Molecular Properties

Compound Name2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide
PubChem CID988097
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC Name2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C
InChIInChI=1S/C29H28N2O4S2/c1-18-7-5-9-28(20(18)3)30-36(32,33)24-11-13-26-22(16-24)15-23-17-25(12-14-27(23)26)37(34,35)31-29-10-6-8-19(2)21(29)4/h5-14,16-17,30-31H,15H2,1-4H3
InChIKeyDPHJGRDVXCSBPJ-UHFFFAOYSA-N
XLogP6.09
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide?
The IUPAC name of 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide (CID 988097) is 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide.
What is the SMILES notation for 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide?
The canonical SMILES for 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide is Cc1cccc(NS(=O)(=O)c2ccc3c(c2)Cc2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C.
What is the InChIKey of 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide?
The InChIKey is DPHJGRDVXCSBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-18-7-5-9-28(20(18)3)30-36(32,33)24-11-13-26-22(16-24)15-23-17-25(12-14-27(23)26)37(34,35)31-29-10-6-8-19(2)21(29)4/h5-14,16-17,30-31H,15H2,1-4H3.
What are the key properties of 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide?
2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide has a molecular weight of 532.69 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(2,3-dimethylphenyl)-9H-fluorene-2,7-disulfonamide is sourced from PubChem (CID 988097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).