5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane

C41H29N5O2S — CID 159139937

IUPAC5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane
SMILESC.O=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4cnccc43)cc2c2cc(-n3c4ccccc4c4cnccc43)ccc21
InChIInChI=1S/C40H25N5O2S.CH4/c46-48(47,28-8-2-1-3-9-28)45-39-16-14-26(43-35-12-6-4-10-29(35)33-24-41-20-18-37(33)43)22-31(39)32-23-27(15-17-40(32)45)44-36-13-7-5-11-30(36)34-25-42-21-19-38(34)44;/h1-25H;1H4
InChIKeyKHYWCTXAFSQNHA-UHFFFAOYSA-N
MW655.78 g/mol
LogP9.65
Rot. Bonds4

About 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane

5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane (PubChem CID 159139937) has the molecular formula C41H29N5O2S and a molecular weight of 655.78 g/mol. Its IUPAC name is 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane.

Molecular Properties

Compound Name5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane
PubChem CID159139937
Molecular FormulaC41H29N5O2S
Molecular Weight655.78 g/mol
Exact Mass655.20
IUPAC Name5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane
SMILESC.O=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4cnccc43)cc2c2cc(-n3c4ccccc4c4cnccc43)ccc21
InChIInChI=1S/C40H25N5O2S.CH4/c46-48(47,28-8-2-1-3-9-28)45-39-16-14-26(43-35-12-6-4-10-29(35)33-24-41-20-18-37(33)43)22-31(39)32-23-27(15-17-40(32)45)44-36-13-7-5-11-30(36)34-25-42-21-19-38(34)44;/h1-25H;1H4
InChIKeyKHYWCTXAFSQNHA-UHFFFAOYSA-N
XLogP9.65
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane?
The IUPAC name of 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane (CID 159139937) is 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane.
What is the SMILES notation for 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane?
The canonical SMILES for 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane is C.O=S(=O)(c1ccccc1)n1c2ccc(-n3c4ccccc4c4cnccc43)cc2c2cc(-n3c4ccccc4c4cnccc43)ccc21.
What is the InChIKey of 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane?
The InChIKey is KHYWCTXAFSQNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5O2S.CH4/c46-48(47,28-8-2-1-3-9-28)45-39-16-14-26(43-35-12-6-4-10-29(35)33-24-41-20-18-37(33)43)22-31(39)32-23-27(15-17-40(32)45)44-36-13-7-5-11-30(36)34-25-42-21-19-38(34)44;/h1-25H;1H4.
What are the key properties of 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane?
5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane has a molecular weight of 655.78 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(benzenesulfonyl)-6-pyrido[4,3-b]indol-5-ylcarbazol-3-yl]pyrido[4,3-b]indole;methane is sourced from PubChem (CID 159139937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).