9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole

C47H33N3S — CID 134223181

IUPAC9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole
SMILESC/C=C\c1c(Cc2cccc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cccnc76)ccc54)c3)c2)sc2ccccc12
InChIInChI=1S/C47H33N3S/c1-2-12-38-39-19-5-8-23-45(39)51-46(38)28-31-13-9-14-32(27-31)33-15-10-16-34(29-33)49-42-21-6-4-18-37(42)41-30-35(24-25-44(41)49)50-43-22-7-3-17-36(43)40-20-11-26-48-47(40)50/h2-27,29-30H,28H2,1H3/b12-2-
InChIKeyOYVWXRUCEGFIDU-OIXVIMQBSA-N
MW671.87 g/mol
LogP12.78
Rot. Bonds6

About 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole

9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole (PubChem CID 134223181) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole
PubChem CID134223181
Molecular FormulaC47H33N3S
Molecular Weight671.87 g/mol
Exact Mass671.24
IUPAC Name9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole
SMILESC/C=C\c1c(Cc2cccc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cccnc76)ccc54)c3)c2)sc2ccccc12
InChIInChI=1S/C47H33N3S/c1-2-12-38-39-19-5-8-23-45(39)51-46(38)28-31-13-9-14-32(27-31)33-15-10-16-34(29-33)49-42-21-6-4-18-37(42)41-30-35(24-25-44(41)49)50-43-22-7-3-17-36(43)40-20-11-26-48-47(40)50/h2-27,29-30H,28H2,1H3/b12-2-
InChIKeyOYVWXRUCEGFIDU-OIXVIMQBSA-N
XLogP12.78
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole?
The IUPAC name of 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole (CID 134223181) is 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole.
What is the SMILES notation for 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole?
The canonical SMILES for 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole is C/C=C\c1c(Cc2cccc(-c3cccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7cccnc76)ccc54)c3)c2)sc2ccccc12.
What is the InChIKey of 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole?
The InChIKey is OYVWXRUCEGFIDU-OIXVIMQBSA-N. The full InChI is InChI=1S/C47H33N3S/c1-2-12-38-39-19-5-8-23-45(39)51-46(38)28-31-13-9-14-32(27-31)33-15-10-16-34(29-33)49-42-21-6-4-18-37(42)41-30-35(24-25-44(41)49)50-43-22-7-3-17-36(43)40-20-11-26-48-47(40)50/h2-27,29-30H,28H2,1H3/b12-2-.
What are the key properties of 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole?
9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole has a molecular weight of 671.87 g/mol, XLogP of 12.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[3-[3-[[3-[(Z)-prop-1-enyl]-1-benzothiophen-2-yl]methyl]phenyl]phenyl]carbazol-3-yl]pyrido[2,3-b]indole is sourced from PubChem (CID 134223181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).