1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole

C46H33N5 — CID 138534156

IUPAC1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
SMILESC=Cc1c(/C=C\C)c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H33N5/c1-3-17-36-38-29-39-37-26-14-15-27-41(37)50(34-23-12-7-13-24-34)42(39)30-43(38)51(40(36)4-2)35-25-16-22-33(28-35)46-48-44(31-18-8-5-9-19-31)47-45(49-46)32-20-10-6-11-21-32/h3-30H,2H2,1H3/b17-3-
InChIKeyKMOSOIMQNDKEED-YPEHOIGNSA-N
MW655.81 g/mol
LogP11.59
Rot. Bonds7

About 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole (PubChem CID 138534156) has the molecular formula C46H33N5 and a molecular weight of 655.81 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole.

Molecular Properties

Compound Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
PubChem CID138534156
Molecular FormulaC46H33N5
Molecular Weight655.81 g/mol
Exact Mass655.27
IUPAC Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole
SMILESC=Cc1c(/C=C\C)c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C46H33N5/c1-3-17-36-38-29-39-37-26-14-15-27-41(37)50(34-23-12-7-13-24-34)42(39)30-43(38)51(40(36)4-2)35-25-16-22-33(28-35)46-48-44(31-18-8-5-9-19-31)47-45(49-46)32-20-10-6-11-21-32/h3-30H,2H2,1H3/b17-3-
InChIKeyKMOSOIMQNDKEED-YPEHOIGNSA-N
XLogP11.59
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
5-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014900
5-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 162362546
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 126580236
5-[3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 139342074
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[(Z)-prop-1-enyl]-2-prop-1-en-2-ylindole
CID 155691078
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 118508799
9-(3,5-dibromophenyl)-3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazole
CID 145163222
9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
CID 155022535
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
7-phenyl-5-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 164800029

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole?
The IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole (CID 138534156) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole.
What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole?
The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole is C=Cc1c(/C=C\C)c2cc3c4ccccc4n(-c4ccccc4)c3cc2n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole?
The InChIKey is KMOSOIMQNDKEED-YPEHOIGNSA-N. The full InChI is InChI=1S/C46H33N5/c1-3-17-36-38-29-39-37-26-14-15-27-41(37)50(34-23-12-7-13-24-34)42(39)30-43(38)51(40(36)4-2)35-25-16-22-33(28-35)46-48-44(31-18-8-5-9-19-31)47-45(49-46)32-20-10-6-11-21-32/h3-30H,2H2,1H3/b17-3-.
What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole?
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole has a molecular weight of 655.81 g/mol, XLogP of 11.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-ethenyl-9-phenyl-3-[(Z)-prop-1-enyl]pyrrolo[2,3-b]carbazole is sourced from PubChem (CID 138534156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).