9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole

C46H31N — CID 89189458

IUPAC9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccccc76)c5)c5ccccc45)cc32)=CCC1
InChIInChI=1S/C46H31N/c1-2-13-34(14-3-1)47-43-21-11-10-16-37(43)38-27-25-33(29-44(38)47)46-41-19-8-6-17-39(41)45(40-18-7-9-20-42(40)46)32-24-26-36-31(28-32)23-22-30-12-4-5-15-35(30)36/h2,4-29H,1,3H2
InChIKeyWFKQNGISBFZQFZ-UHFFFAOYSA-N
MW597.76 g/mol
LogP12.93
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole

9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole (PubChem CID 89189458) has the molecular formula C46H31N and a molecular weight of 597.76 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole
PubChem CID89189458
Molecular FormulaC46H31N
Molecular Weight597.76 g/mol
Exact Mass597.25
IUPAC Name9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccccc76)c5)c5ccccc45)cc32)=CCC1
InChIInChI=1S/C46H31N/c1-2-13-34(14-3-1)47-43-21-11-10-16-37(43)38-27-25-33(29-44(38)47)46-41-19-8-6-17-39(41)45(40-18-7-9-20-42(40)46)32-24-26-36-31(28-32)23-22-30-12-4-5-15-35(30)36/h2,4-29H,1,3H2
InChIKeyWFKQNGISBFZQFZ-UHFFFAOYSA-N
XLogP12.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzimidazole
CID 89285985
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
N-[4-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)phenyl]-N-(9-fluoren-9-ylidenefluoren-2-yl)phenanthren-2-amine
CID 88951489
9-cyclohexa-1,5-dien-1-yl-2-[10-[6-(10-phenylanthracen-9-yl)dibenzofuran-2-yl]anthracen-9-yl]carbazole
CID 166690084
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,5-dien-1-ylbenzimidazole
CID 146493059
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 166723458
20-(3-bromophenyl)-16-cyclohexa-1,5-dien-1-yl-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene
CID 126718367
9-[4-[10-(5,6-dihydrophenanthren-2-yl)-2,3-dihydroanthracen-9-yl]phenyl]carbazole
CID 70902526
2-(10-phenanthren-2-ylanthracen-9-yl)-9-phenylcarbazole;9-phenanthren-2-yl-10-phenanthren-9-ylanthracene;9-phenanthren-2-yl-10-(4-phenylphenyl)anthracene;2-(10-pyren-2-ylanthracen-9-yl)pyrene
CID 159003885
12-cyclohexa-1,5-dien-1-yl-16-(3-dibenzothiophen-1-ylphenyl)-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 166995313
9-(7-carbazol-9-yl-9,10-dinaphthalen-2-ylanthracen-2-yl)carbazole
CID 59220884

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole (CID 89189458) is 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole is C1=CC(n2c3ccccc3c3ccc(-c4c5ccccc5c(-c5ccc6c(ccc7ccccc76)c5)c5ccccc45)cc32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole?
The InChIKey is WFKQNGISBFZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N/c1-2-13-34(14-3-1)47-43-21-11-10-16-37(43)38-27-25-33(29-44(38)47)46-41-19-8-6-17-39(41)45(40-18-7-9-20-42(40)46)32-24-26-36-31(28-32)23-22-30-12-4-5-15-35(30)36/h2,4-29H,1,3H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole?
9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole has a molecular weight of 597.76 g/mol, XLogP of 12.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-2-(10-phenanthren-2-ylanthracen-9-yl)carbazole is sourced from PubChem (CID 89189458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).