9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane

C51H42N2 — CID 143423628

IUPAC9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane
SMILESC/C=C(\C=C(/C=C/c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1.CC
InChIInChI=1S/C49H36N2.C2H6/c1-2-36(37-19-7-4-8-20-37)31-38(30-29-35-17-5-3-6-18-35)39-32-40(50-46-25-13-9-21-42(46)43-22-10-14-26-47(43)50)34-41(33-39)51-48-27-15-11-23-44(48)45-24-12-16-28-49(45)51;1-2/h2-34H,1H3;1-2H3/b30-29+,36-2+,38-31+;
InChIKeyBEOPABHIDJLKPX-XVEFVQIHSA-N
MW682.91 g/mol
LogP14.11
Rot. Bonds7

About 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane

9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane (PubChem CID 143423628) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane.

Molecular Properties

Compound Name9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane
PubChem CID143423628
Molecular FormulaC51H42N2
Molecular Weight682.91 g/mol
Exact Mass682.33
IUPAC Name9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane
SMILESC/C=C(\C=C(/C=C/c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1.CC
InChIInChI=1S/C49H36N2.C2H6/c1-2-36(37-19-7-4-8-20-37)31-38(30-29-35-17-5-3-6-18-35)39-32-40(50-46-25-13-9-21-42(46)43-22-10-14-26-47(43)50)34-41(33-39)51-48-27-15-11-23-44(48)45-24-12-16-28-49(45)51;1-2/h2-34H,1H3;1-2H3/b30-29+,36-2+,38-31+;
InChIKeyBEOPABHIDJLKPX-XVEFVQIHSA-N
XLogP14.11
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 514.11
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

1-(3-carbazol-9-ylcarbazol-9-yl)-9-[3-phenyl-5-[(2E,4E)-5-phenylhexa-2,4-dien-3-yl]phenyl]carbazole
CID 170372022
9-[4-[(E)-prop-1-enyl]phenyl]carbazole
CID 58370912
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
(2E,4E)-3-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]carbazol-9-yl]-1,5-diphenylpenta-2,4-dien-1-imine
CID 118282246
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
9-[3-carbazol-9-yl-5-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole;3-carbazol-9-yl-9-phenylcarbazole
CID 163609508
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
9-[3,5-bis(3-phenylcarbazol-9-yl)phenyl]-3-phenylcarbazole
CID 59399106
9-[3-[3,5-bis[3,5-di(carbazol-9-yl)phenyl]phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 102341656
9-[3,5-di(carbazol-9-yl)phenyl]-3-tritylcarbazole
CID 59399865
3,5-di(carbazol-9-yl)-N-methylbenzamide
CID 90292857

Frequently Asked Questions

What is the IUPAC name of 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane?
The IUPAC name of 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane (CID 143423628) is 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane.
What is the SMILES notation for 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane?
The canonical SMILES for 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane is C/C=C(\C=C(/C=C/c1ccccc1)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)c1ccccc1.CC.
What is the InChIKey of 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane?
The InChIKey is BEOPABHIDJLKPX-XVEFVQIHSA-N. The full InChI is InChI=1S/C49H36N2.C2H6/c1-2-36(37-19-7-4-8-20-37)31-38(30-29-35-17-5-3-6-18-35)39-32-40(50-46-25-13-9-21-42(46)43-22-10-14-26-47(43)50)34-41(33-39)51-48-27-15-11-23-44(48)45-24-12-16-28-49(45)51;1-2/h2-34H,1H3;1-2H3/b30-29+,36-2+,38-31+;.
What are the key properties of 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane?
9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane has a molecular weight of 682.91 g/mol, XLogP of 14.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-carbazol-9-yl-5-[(1E,3E,5E)-1,5-diphenylhepta-1,3,5-trien-3-yl]phenyl]carbazole;ethane is sourced from PubChem (CID 143423628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).