9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole

C50H40BN — CID 90941207

IUPAC9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole
SMILESC1=CC(C=Cc2ccc(B3C4=CCCC=C4c4ccccc43)cc2)CC=C1N1c2ccc(-c3ccccc3)cc2C2=CC(c3ccccc3)=CCC21
InChIInChI=1S/C50H40BN/c1-3-11-37(12-4-1)39-25-31-49-45(33-39)46-34-40(38-13-5-2-6-14-38)26-32-50(46)52(49)42-29-23-36(24-30-42)20-19-35-21-27-41(28-22-35)51-47-17-9-7-15-43(47)44-16-8-10-18-48(44)51/h1-7,9,11-23,25-31,33-34,36,50H,8,10,24,32H2
InChIKeyUITDRRFNKZJZCS-UHFFFAOYSA-N
MW665.69 g/mol
LogP10.85
Rot. Bonds6

About 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole

9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole (PubChem CID 90941207) has the molecular formula C50H40BN and a molecular weight of 665.69 g/mol. Its IUPAC name is 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole
PubChem CID90941207
Molecular FormulaC50H40BN
Molecular Weight665.69 g/mol
Exact Mass665.33
IUPAC Name9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole
SMILESC1=CC(C=Cc2ccc(B3C4=CCCC=C4c4ccccc43)cc2)CC=C1N1c2ccc(-c3ccccc3)cc2C2=CC(c3ccccc3)=CCC21
InChIInChI=1S/C50H40BN/c1-3-11-37(12-4-1)39-25-31-49-45(33-39)46-34-40(38-13-5-2-6-14-38)26-32-50(46)52(49)42-29-23-36(24-30-42)20-19-35-21-27-41(28-22-35)51-47-17-9-7-15-43(47)44-16-8-10-18-48(44)51/h1-7,9,11-23,25-31,33-34,36,50H,8,10,24,32H2
InChIKeyUITDRRFNKZJZCS-UHFFFAOYSA-N
XLogP10.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole with MolForge

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066
3-(4-methylphenyl)-9-phenyl-1,9a-dihydrocarbazole
CID 144661384
16,22-diphenyl-19-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670509
9-[4-(9-phenylfluoren-9-yl)phenyl]-3-[9-(4-phenylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
CID 134407184
3-(9-phenyl-7,8-dihydrocarbazol-3-yl)-9-triphenylen-2-yl-1,9a-dihydrocarbazole
CID 142505029
5-[4-methyl-3-(2-methylphenyl)phenyl]-7,8-dihydrobenzo[b][1]benzoborole
CID 142355960
4b-methyl-9-phenyl-6-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-8aH-carbazole
CID 130453266
7,7-dimethyl-5-phenyl-2-(6,8,9-triphenyl-1,9a-dihydrocarbazol-3-yl)indeno[2,1-b]carbazole
CID 123953451
3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 163822230
9,9-diphenyl-N-[2-[3-(10-phenyl-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,17,19,21(25)-decaen-18-yl)phenyl]phenyl]fluoren-2-amine
CID 145085634
6-[4-methyl-3-(2-methylphenyl)phenyl]-9-(4-phenylphenyl)-1,9a-dihydrocarbazole
CID 167230365
9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
CID 169037185

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole?
The IUPAC name of 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole (CID 90941207) is 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole.
What is the SMILES notation for 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole?
The canonical SMILES for 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole is C1=CC(C=Cc2ccc(B3C4=CCCC=C4c4ccccc43)cc2)CC=C1N1c2ccc(-c3ccccc3)cc2C2=CC(c3ccccc3)=CCC21.
What is the InChIKey of 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole?
The InChIKey is UITDRRFNKZJZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BN/c1-3-11-37(12-4-1)39-25-31-49-45(33-39)46-34-40(38-13-5-2-6-14-38)26-32-50(46)52(49)42-29-23-36(24-30-42)20-19-35-21-27-41(28-22-35)51-47-17-9-7-15-43(47)44-16-8-10-18-48(44)51/h1-7,9,11-23,25-31,33-34,36,50H,8,10,24,32H2.
What are the key properties of 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole?
9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole has a molecular weight of 665.69 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-[4-(7,8-dihydrobenzo[b][1]benzoborol-5-yl)phenyl]ethenyl]cyclohexa-1,5-dien-1-yl]-3,6-diphenyl-1,9a-dihydrocarbazole is sourced from PubChem (CID 90941207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).