3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole

C53H39N — CID 170137861

IUPAC3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole
SMILESC=C/C=C\c1ccccc1-c1ccc(C2=Cc3c(n(-c4ccc5c6ccccc6c6ccccc6c5c4)c4ccccc34)CC2)cc1-c1ccccc1C
InChIInChI=1S/C53H39N/c1-3-4-16-36-17-6-8-19-41(36)46-29-26-37(32-49(46)40-18-7-5-15-35(40)2)38-27-31-53-51(33-38)48-24-13-14-25-52(48)54(53)39-28-30-47-44-22-10-9-20-42(44)43-21-11-12-23-45(43)50(47)34-39/h3-26,28-30,32-34H,1,27,31H2,2H3/b16-4-
InChIKeyBINWBAJUMVMNTO-XRVIQIRUSA-N
MW689.90 g/mol
LogP14.42
Rot. Bonds6

About 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole

3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole (PubChem CID 170137861) has the molecular formula C53H39N and a molecular weight of 689.90 g/mol. Its IUPAC name is 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole.

Molecular Properties

Compound Name3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole
PubChem CID170137861
Molecular FormulaC53H39N
Molecular Weight689.90 g/mol
Exact Mass689.31
IUPAC Name3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole
SMILESC=C/C=C\c1ccccc1-c1ccc(C2=Cc3c(n(-c4ccc5c6ccccc6c6ccccc6c5c4)c4ccccc34)CC2)cc1-c1ccccc1C
InChIInChI=1S/C53H39N/c1-3-4-16-36-17-6-8-19-41(36)46-29-26-37(32-49(46)40-18-7-5-15-35(40)2)38-27-31-53-51(33-38)48-24-13-14-25-52(48)54(53)39-28-30-47-44-22-10-9-20-42(44)43-21-11-12-23-45(43)50(47)34-39/h3-26,28-30,32-34H,1,27,31H2,2H3/b16-4-
InChIKeyBINWBAJUMVMNTO-XRVIQIRUSA-N
XLogP14.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.90
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3,9-bis(4-methylphenyl)-1,2-dihydrocarbazole
CID 146386930
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-(9-phenyl-1,2-dihydrocarbazol-3-yl)carbazole
CID 163966480
3-(6-ethenyl-9-triphenylen-2-yl-1,2-dihydrocarbazol-3-yl)-6-methyl-9-phenyl-1,2-dihydrocarbazole
CID 142356487
3-[9-[4-[3-ethenyl-2-(2-methylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]-5,6,7,8-tetrahydrocarbazol-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 170180574
9-[4-methyl-3-(2-methylphenyl)phenyl]-1,2-dihydrocarbazole
CID 129215312
9-(5,6-dihydrotriphenylen-2-yl)-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 166969507
3,6-di(carbazol-9-yl)-9-(4-methylphenyl)-1,2-dihydrocarbazole
CID 144780313
3-phenyl-9-[8-(3-phenyl-1,2-dihydrocarbazol-9-yl)dibenzofuran-4-yl]carbazole
CID 69285159
9-[4-methyl-3-(2-methylphenyl)phenyl]-3-(3-triphenylen-2-ylphenyl)carbazole;propane
CID 144907309
5-[8-[3-[(1Z)-buta-1,3-dienyl]-4-methylphenyl]dibenzothiophen-2-yl]-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 167032614
3-(7-methyl-7,8-dihydrotriphenylen-2-yl)-9-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 131969747
3-[9-[21-[(1Z)-buta-1,3-dienyl]-22-methyl-4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90352520

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole?
The IUPAC name of 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole (CID 170137861) is 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole.
What is the SMILES notation for 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole?
The canonical SMILES for 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole is C=C/C=C\c1ccccc1-c1ccc(C2=Cc3c(n(-c4ccc5c6ccccc6c6ccccc6c5c4)c4ccccc34)CC2)cc1-c1ccccc1C.
What is the InChIKey of 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole?
The InChIKey is BINWBAJUMVMNTO-XRVIQIRUSA-N. The full InChI is InChI=1S/C53H39N/c1-3-4-16-36-17-6-8-19-41(36)46-29-26-37(32-49(46)40-18-7-5-15-35(40)2)38-27-31-53-51(33-38)48-24-13-14-25-52(48)54(53)39-28-30-47-44-22-10-9-20-42(44)43-21-11-12-23-45(43)50(47)34-39/h3-26,28-30,32-34H,1,27,31H2,2H3/b16-4-.
What are the key properties of 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole?
3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole has a molecular weight of 689.90 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(1Z)-buta-1,3-dienyl]phenyl]-3-(2-methylphenyl)phenyl]-9-triphenylen-2-yl-1,2-dihydrocarbazole is sourced from PubChem (CID 170137861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).