9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole

C56H36N2O — CID 118145521

IUPAC9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole
SMILESC=C/C=C(/c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1cccc2c1Oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc-2c13
InChIInChI=1S/C56H36N2O/c1-2-15-40(36-28-31-52-48(34-36)42-20-9-11-26-50(42)57(52)38-16-5-3-6-17-38)46-24-14-25-47-45-23-13-22-44-41(30-33-54(55(44)45)59-56(46)47)37-29-32-53-49(35-37)43-21-10-12-27-51(43)58(53)39-18-7-4-8-19-39/h2-35H,1H2/b40-15-
InChIKeyREIUQMATGMBCQW-SVPAYZKRSA-N
MW752.92 g/mol
LogP15.09
Rot. Bonds6

About 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole

9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole (PubChem CID 118145521) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole
PubChem CID118145521
Molecular FormulaC56H36N2O
Molecular Weight752.92 g/mol
Exact Mass752.28
IUPAC Name9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole
SMILESC=C/C=C(/c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1cccc2c1Oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc-2c13
InChIInChI=1S/C56H36N2O/c1-2-15-40(36-28-31-52-48(34-36)42-20-9-11-26-50(42)57(52)38-16-5-3-6-17-38)46-24-14-25-47-45-23-13-22-44-41(30-33-54(55(44)45)59-56(46)47)37-29-32-53-49(35-37)43-21-10-12-27-51(43)58(53)39-18-7-4-8-19-39/h2-35H,1H2/b40-15-
InChIKeyREIUQMATGMBCQW-SVPAYZKRSA-N
XLogP15.09
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole with MolForge

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Related Compounds

3-[9-[4-(3-fluoranthen-3-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 71291349
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CID 170041969
3-dibenzofuran-2-yl-6-fluoranthen-3-yl-9-phenylcarbazole
CID 122434706
9-phenyl-3-(11-phenyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-6-yl)carbazole
CID 118700467
9-phenyl-3-[8-(9-phenylcarbazol-4-yl)fluoranthen-3-yl]carbazole
CID 122434651
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 121357402
3-(4-benzo[b]oxanthren-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 126681371
9-[3-(4-methylphenyl)phenyl]carbazole;3-[(2E)-penta-2,4-dien-2-yl]-6,9-diphenylcarbazole
CID 144875939
3-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 170043910
5-[3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]phenyl]benzo[b]carbazole
CID 170183046
6-[9-(4-fluoranthen-3-ylphenyl)carbazol-3-yl]-2-[9-(3-fluoranthen-3-ylphenyl)-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-9-phenylcarbazole
CID 137420632
3-naphthalen-1-yl-9-phenyl-6-[2-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 126764169

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole?
The IUPAC name of 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole (CID 118145521) is 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole is C=C/C=C(/c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1cccc2c1Oc1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3cccc-2c13.
What is the InChIKey of 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole?
The InChIKey is REIUQMATGMBCQW-SVPAYZKRSA-N. The full InChI is InChI=1S/C56H36N2O/c1-2-15-40(36-28-31-52-48(34-36)42-20-9-11-26-50(42)57(52)38-16-5-3-6-17-38)46-24-14-25-47-45-23-13-22-44-41(30-33-54(55(44)45)59-56(46)47)37-29-32-53-49(35-37)43-21-10-12-27-51(43)58(53)39-18-7-4-8-19-39/h2-35H,1H2/b40-15-.
What are the key properties of 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole?
9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole has a molecular weight of 752.92 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[6-[(1Z)-1-(9-phenylcarbazol-3-yl)buta-1,3-dienyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]carbazole is sourced from PubChem (CID 118145521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).