15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide

C43H25N5O2S — CID 146413860

IUPAC15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide
SMILESO=S1(=O)c2ccccc2-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3nccc1c23
InChIInChI=1S/C43H25N5O2S/c49-51(50)38-17-9-6-14-31(38)41-40-39(51)22-23-44-42(40)46-43(45-41)48-35-16-8-5-13-30(35)33-25-27(19-21-37(33)48)26-18-20-36-32(24-26)29-12-4-7-15-34(29)47(36)28-10-2-1-3-11-28/h1-25H
InChIKeyGXMLJKAKDGWKGN-UHFFFAOYSA-N
MW675.77 g/mol
LogP9.70
Rot. Bonds3

About 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide

15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide (PubChem CID 146413860) has the molecular formula C43H25N5O2S and a molecular weight of 675.77 g/mol. Its IUPAC name is 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide.

Molecular Properties

Compound Name15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide
PubChem CID146413860
Molecular FormulaC43H25N5O2S
Molecular Weight675.77 g/mol
Exact Mass675.17
IUPAC Name15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide
SMILESO=S1(=O)c2ccccc2-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3nccc1c23
InChIInChI=1S/C43H25N5O2S/c49-51(50)38-17-9-6-14-31(38)41-40-39(51)22-23-44-42(40)46-43(45-41)48-35-16-8-5-13-30(35)33-25-27(19-21-37(33)48)26-18-20-36-32(24-26)29-12-4-7-15-34(29)47(36)28-10-2-1-3-11-28/h1-25H
InChIKeyGXMLJKAKDGWKGN-UHFFFAOYSA-N
XLogP9.70
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide?
The IUPAC name of 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide (CID 146413860) is 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide.
What is the SMILES notation for 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide?
The canonical SMILES for 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide is O=S1(=O)c2ccccc2-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3nccc1c23.
What is the InChIKey of 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide?
The InChIKey is GXMLJKAKDGWKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5O2S/c49-51(50)38-17-9-6-14-31(38)41-40-39(51)22-23-44-42(40)46-43(45-41)48-35-16-8-5-13-30(35)33-25-27(19-21-37(33)48)26-18-20-36-32(24-26)29-12-4-7-15-34(29)47(36)28-10-2-1-3-11-28/h1-25H.
What are the key properties of 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide?
15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide has a molecular weight of 675.77 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8λ6-thia-12,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene 8,8-dioxide is sourced from PubChem (CID 146413860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).