ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole

C45H40N2 — CID 177063270

IUPACethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
SMILESC=C/C=C(\C=C)c1ccc(-n2c(C=C)c(/C=C\C)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.CC
InChIInChI=1S/C43H34N2.C2H6/c1-5-14-30(7-3)31-20-24-35(25-21-31)44-40(8-4)36(15-6-2)38-28-32(22-26-42(38)44)33-23-27-43-39(29-33)37-18-12-13-19-41(37)45(43)34-16-10-9-11-17-34;1-2/h5-29H,1,3-4H2,2H3;1-2H3/b15-6-,30-14+;
InChIKeyZRUDQUHWKSOHJR-QYEROXDCSA-N
MW608.83 g/mol
LogP12.85
Rot. Bonds8

About ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole

ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole (PubChem CID 177063270) has the molecular formula C45H40N2 and a molecular weight of 608.83 g/mol. Its IUPAC name is ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole.

Molecular Properties

Compound Nameethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
PubChem CID177063270
Molecular FormulaC45H40N2
Molecular Weight608.83 g/mol
Exact Mass608.32
IUPAC Nameethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
SMILESC=C/C=C(\C=C)c1ccc(-n2c(C=C)c(/C=C\C)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.CC
InChIInChI=1S/C43H34N2.C2H6/c1-5-14-30(7-3)31-20-24-35(25-21-31)44-40(8-4)36(15-6-2)38-28-32(22-26-42(38)44)33-23-27-43-39(29-33)37-18-12-13-19-41(37)45(43)34-16-10-9-11-17-34;1-2/h5-29H,1,3-4H2,2H3;1-2H3/b15-6-,30-14+;
InChIKeyZRUDQUHWKSOHJR-QYEROXDCSA-N
XLogP12.85
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

9-(3,5-dibromophenyl)-3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazole
CID 145163222
ethane;3-[6-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-9,10-diphenylanthracen-2-yl]-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 143933879
3-[2-ethenyl-1-[4-(4-phenylphenyl)phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-(2-phenylphenyl)carbazole
CID 177063540
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
ethane;2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indole
CID 176690298
9-[3-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]carbazole
CID 89315996
N-[4-[4-(N-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)-9-phenylcarbazol-3-amine
CID 130309344
3-[4-[2-ethenyl-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(Z)-prop-1-enyl]indol-5-yl]phenyl]-9-naphthalen-2-ylcarbazole
CID 145381399
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
3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 155119518
(2E)-N-benzyl-5-[3-[2-ethenyl-1-phenyl-3-[(Z)-prop-1-enyl]indol-5-yl]carbazol-9-yl]-2-[(methylideneamino)-phenylmethylidene]-1-benzothiophen-3-imine
CID 142313981
[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]boronic acid
CID 167453480

Frequently Asked Questions

What is the IUPAC name of ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole?
The IUPAC name of ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole (CID 177063270) is ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole.
What is the SMILES notation for ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole?
The canonical SMILES for ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole is C=C/C=C(\C=C)c1ccc(-n2c(C=C)c(/C=C\C)c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)cc1.CC.
What is the InChIKey of ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole?
The InChIKey is ZRUDQUHWKSOHJR-QYEROXDCSA-N. The full InChI is InChI=1S/C43H34N2.C2H6/c1-5-14-30(7-3)31-20-24-35(25-21-31)44-40(8-4)36(15-6-2)38-28-32(22-26-42(38)44)33-23-27-43-39(29-33)37-18-12-13-19-41(37)45(43)34-16-10-9-11-17-34;1-2/h5-29H,1,3-4H2,2H3;1-2H3/b15-6-,30-14+;.
What are the key properties of ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole?
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole has a molecular weight of 608.83 g/mol, XLogP of 12.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole is sourced from PubChem (CID 177063270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).