2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

C39H28N2O — CID 155108541

IUPAC2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
SMILESC1=CCC(C2Nc3ccc4ccc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c4c3O2)C=C1
InChIInChI=1S/C39H28N2O/c1-3-9-26(10-4-1)39-40-34-21-18-25-15-16-29-23-27(17-20-31(29)37(25)38(34)42-39)28-19-22-36-33(24-28)32-13-7-8-14-35(32)41(36)30-11-5-2-6-12-30/h1-9,11-24,26,39-40H,10H2
InChIKeyDZVHXFFVRYWCFR-UHFFFAOYSA-N
MW540.67 g/mol
LogP10.02
Rot. Bonds3

About 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (PubChem CID 155108541) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
PubChem CID155108541
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
SMILESC1=CCC(C2Nc3ccc4ccc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c4c3O2)C=C1
InChIInChI=1S/C39H28N2O/c1-3-9-26(10-4-1)39-40-34-21-18-25-15-16-29-23-27(17-20-31(29)37(25)38(34)42-39)28-19-22-36-33(24-28)32-13-7-8-14-35(32)41(36)30-11-5-2-6-12-30/h1-9,11-24,26,39-40H,10H2
InChIKeyDZVHXFFVRYWCFR-UHFFFAOYSA-N
XLogP10.02
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-[6-(9-phenylcarbazol-3-yl)-1,2-dihydrocarbazol-9-yl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 167045813
2-phenyl-9-(7-phenylindolo[2,3-b]carbazol-5-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614495
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118231204
3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-9-phenylcarbazole
CID 176777777
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
7-phenyl-3-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 130351055
N-[4-(7a,11a-dihydronaphtho[2,1-b][1]benzofuran-3-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170126005
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
CID 163441120

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (CID 155108541) is 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is C1=CCC(C2Nc3ccc4ccc5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc5c4c3O2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The InChIKey is DZVHXFFVRYWCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/c1-3-9-26(10-4-1)39-40-34-21-18-25-15-16-29-23-27(17-20-31(29)37(25)38(34)42-39)28-19-22-36-33(24-28)32-13-7-8-14-35(32)41(36)30-11-5-2-6-12-30/h1-9,11-24,26,39-40H,10H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 540.67 g/mol, XLogP of 10.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 155108541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).