4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C57H38N6O — CID 129253532

IUPAC4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC=Cc1c(/C=C\C)n(-c2cncc(-c3ccc4oc5cccnc5c4n3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4c3)cc12
InChIInChI=1S/C57H38N6O/c1-3-14-50-43(4-2)46-30-38(23-26-52(46)63(50)42-29-40(34-58-35-42)47-25-27-55-57(61-47)56-54(64-55)21-13-28-59-56)39-22-24-45-44-19-11-12-20-51(44)62(53(45)31-39)41-32-48(36-15-7-5-8-16-36)60-49(33-41)37-17-9-6-10-18-37/h3-35H,2H2,1H3/b14-3-
InChIKeyOKRWDFQQPSBZST-BNNQUZSASA-N
MW822.97 g/mol
LogP14.55
Rot. Bonds8

About 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 129253532) has the molecular formula C57H38N6O and a molecular weight of 822.97 g/mol. Its IUPAC name is 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID129253532
Molecular FormulaC57H38N6O
Molecular Weight822.97 g/mol
Exact Mass822.31
IUPAC Name4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESC=Cc1c(/C=C\C)n(-c2cncc(-c3ccc4oc5cccnc5c4n3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4c3)cc12
InChIInChI=1S/C57H38N6O/c1-3-14-50-43(4-2)46-30-38(23-26-52(46)63(50)42-29-40(34-58-35-42)47-25-27-55-57(61-47)56-54(64-55)21-13-28-59-56)39-22-24-45-44-19-11-12-20-51(44)62(53(45)31-39)41-32-48(36-15-7-5-8-16-36)60-49(33-41)37-17-9-6-10-18-37/h3-35H,2H2,1H3/b14-3-
InChIKeyOKRWDFQQPSBZST-BNNQUZSASA-N
XLogP14.55
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.97
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-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 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 129253532) is 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C=Cc1c(/C=C\C)n(-c2cncc(-c3ccc4oc5cccnc5c4n3)c2)c2ccc(-c3ccc4c5ccccc5n(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4c3)cc12.
What is the InChIKey of 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OKRWDFQQPSBZST-BNNQUZSASA-N. The full InChI is InChI=1S/C57H38N6O/c1-3-14-50-43(4-2)46-30-38(23-26-52(46)63(50)42-29-40(34-58-35-42)47-25-27-55-57(61-47)56-54(64-55)21-13-28-59-56)39-22-24-45-44-19-11-12-20-51(44)62(53(45)31-39)41-32-48(36-15-7-5-8-16-36)60-49(33-41)37-17-9-6-10-18-37/h3-35H,2H2,1H3/b14-3-.
What are the key properties of 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 822.97 g/mol, XLogP of 14.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[9-(2,6-diphenyl-4-pyridinyl)carbazol-2-yl]-3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-3-pyridinyl]-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 129253532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).