5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C48H28N8S — CID 135252673

IUPAC5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(c1)c1ccccc1n2-c1nccc2c1ccn2-c1ccc2c(n1)sc1nc(-n3ccc4c(-n5c6ccccc6c6ccccc65)nccc43)ccc12
InChIInChI=1S/C48H28N8S/c1-5-13-39-29(9-1)30-10-2-6-14-40(30)55(39)45-35-23-27-53(37(35)21-25-49-45)43-19-17-33-34-18-20-44(52-48(34)57-47(33)51-43)54-28-24-36-38(54)22-26-50-46(36)56-41-15-7-3-11-31(41)32-12-4-8-16-42(32)56/h1-28H
InChIKeyXDOHNMWETVISFH-UHFFFAOYSA-N
MW748.88 g/mol
LogP11.72
Rot. Bonds4

About 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 135252673) has the molecular formula C48H28N8S and a molecular weight of 748.88 g/mol. Its IUPAC name is 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID135252673
Molecular FormulaC48H28N8S
Molecular Weight748.88 g/mol
Exact Mass748.22
IUPAC Name5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc2c(c1)c1ccccc1n2-c1nccc2c1ccn2-c1ccc2c(n1)sc1nc(-n3ccc4c(-n5c6ccccc6c6ccccc65)nccc43)ccc12
InChIInChI=1S/C48H28N8S/c1-5-13-39-29(9-1)30-10-2-6-14-40(30)55(39)45-35-23-27-53(37(35)21-25-49-45)43-19-17-33-34-18-20-44(52-48(34)57-47(33)51-43)54-28-24-36-38(54)22-26-50-46(36)56-41-15-7-3-11-31(41)32-12-4-8-16-42(32)56/h1-28H
InChIKeyXDOHNMWETVISFH-UHFFFAOYSA-N
XLogP11.72
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 135252673) is 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc2c(c1)c1ccccc1n2-c1nccc2c1ccn2-c1ccc2c(n1)sc1nc(-n3ccc4c(-n5c6ccccc6c6ccccc65)nccc43)ccc12.
What is the InChIKey of 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is XDOHNMWETVISFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N8S/c1-5-13-39-29(9-1)30-10-2-6-14-40(30)55(39)45-35-23-27-53(37(35)21-25-49-45)43-19-17-33-34-18-20-44(52-48(34)57-47(33)51-43)54-28-24-36-38(54)22-26-50-46(36)56-41-15-7-3-11-31(41)32-12-4-8-16-42(32)56/h1-28H.
What are the key properties of 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 748.88 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(4-carbazol-9-ylpyrrolo[3,2-c]pyridin-1-yl)-8-thia-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 135252673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).