9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole

C52H36N2O — CID 87278969

IUPAC9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(c3)c3cc(-n5c6ccccc6c6ccccc65)ccc3c3c(C5=CCCC=C5)c(-c5ccccc5)oc43)C2C=C1
InChIInChI=1S/C52H36N2O/c1-3-15-33(16-4-1)49-50-41-29-27-35(53-45-23-11-7-19-37(45)38-20-8-12-24-46(38)53)31-43(41)44-32-36(28-30-42(44)52(50)55-51(49)34-17-5-2-6-18-34)54-47-25-13-9-21-39(47)40-22-10-14-26-48(40)54/h2-3,5-32,39,47H,1,4H2
InChIKeyZKOMSXPKFBILEN-UHFFFAOYSA-N
MW704.87 g/mol
LogP13.97
Rot. Bonds4

About 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole

9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole (PubChem CID 87278969) has the molecular formula C52H36N2O and a molecular weight of 704.87 g/mol. Its IUPAC name is 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole.

Molecular Properties

Compound Name9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole
PubChem CID87278969
Molecular FormulaC52H36N2O
Molecular Weight704.87 g/mol
Exact Mass704.28
IUPAC Name9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole
SMILESC1=CC2c3ccccc3N(c3ccc4c(c3)c3cc(-n5c6ccccc6c6ccccc65)ccc3c3c(C5=CCCC=C5)c(-c5ccccc5)oc43)C2C=C1
InChIInChI=1S/C52H36N2O/c1-3-15-33(16-4-1)49-50-41-29-27-35(53-45-23-11-7-19-37(45)38-20-8-12-24-46(38)53)31-43(41)44-32-36(28-30-42(44)52(50)55-51(49)34-17-5-2-6-18-34)54-47-25-13-9-21-39(47)40-22-10-14-26-48(40)54/h2-3,5-32,39,47H,1,4H2
InChIKeyZKOMSXPKFBILEN-UHFFFAOYSA-N
XLogP13.97
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[6-[3-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163719008
9-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-1-yl]carbazole
CID 166928424
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
CID 71059003
9-[6-[3-[2-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163612002
3-[9-(3-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 145339560
10-(4a,9a-dihydrocarbazol-9-yl)-2-carbazol-9-yl-5,7-dihydroindolo[2,3-b]carbazole
CID 163728955
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
9-[18-[[18-(4a,9a-dihydrocarbazol-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]sulfanyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]carbazole
CID 67953610
24-(6,7-dihydrodibenzofuran-2-yl)-6-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),19,21,26-undecaene
CID 163597803
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
9-[5-[4-[3-(4a,9a-dihydrocarbazol-9-yl)-4-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]carbazole
CID 154971966

Frequently Asked Questions

What is the IUPAC name of 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole?
The IUPAC name of 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole (CID 87278969) is 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole.
What is the SMILES notation for 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole?
The canonical SMILES for 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole is C1=CC2c3ccccc3N(c3ccc4c(c3)c3cc(-n5c6ccccc6c6ccccc65)ccc3c3c(C5=CCCC=C5)c(-c5ccccc5)oc43)C2C=C1.
What is the InChIKey of 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole?
The InChIKey is ZKOMSXPKFBILEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O/c1-3-15-33(16-4-1)49-50-41-29-27-35(53-45-23-11-7-19-37(45)38-20-8-12-24-46(38)53)31-43(41)44-32-36(28-30-42(44)52(50)55-51(49)34-17-5-2-6-18-34)54-47-25-13-9-21-39(47)40-22-10-14-26-48(40)54/h2-3,5-32,39,47H,1,4H2.
What are the key properties of 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole?
9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole has a molecular weight of 704.87 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-(4a,9a-dihydrocarbazol-9-yl)-3-cyclohexa-1,5-dien-1-yl-2-phenylphenanthro[9,10-b]furan-6-yl]carbazole is sourced from PubChem (CID 87278969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).