3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane

C51H48N2 — CID 145212458

IUPAC3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
SMILESC=C/C=C(\C=C/n1c2c(c3ccccc31)C=CCC2)C1=Cc2c(n(-c3ccc(-c4ccccc4)cc3)c3ccc(/C(C=C)=C/C=C\C)cc23)CC1.CC
InChIInChI=1S/C49H42N2.C2H6/c1-4-7-16-35(6-3)39-25-29-48-44(33-39)45-34-40(26-30-49(45)51(48)41-27-23-38(24-28-41)37-17-9-8-10-18-37)36(15-5-2)31-32-50-46-21-13-11-19-42(46)43-20-12-14-22-47(43)50;1-2/h4-13,15-21,23-25,27-29,31-34H,2-3,14,22,26,30H2,1H3;1-2H3/b7-4-,32-31-,35-16+,36-15+;
InChIKeyDRUXJEPYZGPGIJ-RWFAXATMSA-N
MW688.96 g/mol
LogP14.00
Rot. Bonds9

About 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane

3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane (PubChem CID 145212458) has the molecular formula C51H48N2 and a molecular weight of 688.96 g/mol. Its IUPAC name is 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane.

Molecular Properties

Compound Name3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
PubChem CID145212458
Molecular FormulaC51H48N2
Molecular Weight688.96 g/mol
Exact Mass688.38
IUPAC Name3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
SMILESC=C/C=C(\C=C/n1c2c(c3ccccc31)C=CCC2)C1=Cc2c(n(-c3ccc(-c4ccccc4)cc3)c3ccc(/C(C=C)=C/C=C\C)cc23)CC1.CC
InChIInChI=1S/C49H42N2.C2H6/c1-4-7-16-35(6-3)39-25-29-48-44(33-39)45-34-40(26-30-49(45)51(48)41-27-23-38(24-28-41)37-17-9-8-10-18-37)36(15-5-2)31-32-50-46-21-13-11-19-42(46)43-20-12-14-22-47(43)50;1-2/h4-13,15-21,23-25,27-29,31-34H,2-3,14,22,26,30H2,1H3;1-2H3/b7-4-,32-31-,35-16+,36-15+;
InChIKeyDRUXJEPYZGPGIJ-RWFAXATMSA-N
XLogP14.00
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.96
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane with MolForge

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Related Compounds

3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
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3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
9-(4-prop-1-en-2-ylphenyl)-1,2-dihydrocarbazole
CID 145237248
9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997
9-[(1Z)-1-[(3Z)-3-ethylidene-4,5-dihydro-1-benzofuran-2-ylidene]ethyl]-2-[3-phenyl-5-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-3-yl]phenyl]carbazole
CID 145328017
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
[6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-phenylcarbazol-3-yl]boronic acid
CID 177036038
3-(1,2-dihydrocarbazol-9-yl)-9-[2,6-diphenyl-4-[2-phenyl-4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]carbazole
CID 167403592
9-[4-[(3E,5E)-4,6-diphenylhepta-1,3,5-trien-2-yl]phenyl]-1,2-dihydrocarbazole
CID 144976701
9-[4-(5-phenylthiophen-2-yl)phenyl]-1,2-dihydrocarbazole
CID 71011281
5-(4-phenylphenyl)-3,4-dihydrobenzo[b]carbazole
CID 144920025

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane?
The IUPAC name of 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane (CID 145212458) is 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane.
What is the SMILES notation for 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane?
The canonical SMILES for 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane is C=C/C=C(\C=C/n1c2c(c3ccccc31)C=CCC2)C1=Cc2c(n(-c3ccc(-c4ccccc4)cc3)c3ccc(/C(C=C)=C/C=C\C)cc23)CC1.CC.
What is the InChIKey of 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane?
The InChIKey is DRUXJEPYZGPGIJ-RWFAXATMSA-N. The full InChI is InChI=1S/C49H42N2.C2H6/c1-4-7-16-35(6-3)39-25-29-48-44(33-39)45-34-40(26-30-49(45)51(48)41-27-23-38(24-28-41)37-17-9-8-10-18-37)36(15-5-2)31-32-50-46-21-13-11-19-42(46)43-20-12-14-22-47(43)50;1-2/h4-13,15-21,23-25,27-29,31-34H,2-3,14,22,26,30H2,1H3;1-2H3/b7-4-,32-31-,35-16+,36-15+;.
What are the key properties of 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane?
3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane has a molecular weight of 688.96 g/mol, XLogP of 14.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane is sourced from PubChem (CID 145212458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).