2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole

C67H49NO — CID 88904227

IUPAC2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole
SMILESC1=CC2N=C(C3=CCC(C4=C5C=CCCC5C(c5cccc(-c6ccc7c(-c8ccc9ccccc9c8)c8ccccc8c(-c8ccc9ccccc9c8)c7c6)c5)c5ccccc54)C=C3)OC2C=C1
InChIInChI=1S/C67H49NO/c1-3-16-46-38-51(34-28-42(46)14-1)65-57-24-9-10-25-58(57)66(52-35-29-43-15-2-4-17-47(43)39-52)60-41-49(36-37-59(60)65)48-18-13-19-50(40-48)64-55-22-7-5-20-53(55)63(54-21-6-8-23-56(54)64)44-30-32-45(33-31-44)67-68-61-26-11-12-27-62(61)69-67/h1-7,9-22,24-30,32-41,44,56,61-62,64H,8,23,31H2
InChIKeyNEQAROCMUSDNAG-UHFFFAOYSA-N
MW884.14 g/mol
LogP16.96
Rot. Bonds6

About 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole

2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole (PubChem CID 88904227) has the molecular formula C67H49NO and a molecular weight of 884.14 g/mol. Its IUPAC name is 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole
PubChem CID88904227
Molecular FormulaC67H49NO
Molecular Weight884.14 g/mol
Exact Mass883.38
IUPAC Name2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole
SMILESC1=CC2N=C(C3=CCC(C4=C5C=CCCC5C(c5cccc(-c6ccc7c(-c8ccc9ccccc9c8)c8ccccc8c(-c8ccc9ccccc9c8)c7c6)c5)c5ccccc54)C=C3)OC2C=C1
InChIInChI=1S/C67H49NO/c1-3-16-46-38-51(34-28-42(46)14-1)65-57-24-9-10-25-58(57)66(52-35-29-43-15-2-4-17-47(43)39-52)60-41-49(36-37-59(60)65)48-18-13-19-50(40-48)64-55-22-7-5-20-53(55)63(54-21-6-8-23-56(54)64)44-30-32-45(33-31-44)67-68-61-26-11-12-27-62(61)69-67/h1-7,9-22,24-30,32-41,44,56,61-62,64H,8,23,31H2
InChIKeyNEQAROCMUSDNAG-UHFFFAOYSA-N
XLogP16.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.14
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-1,3-benzoxazole
CID 89218061
2-[4-[10-(4,4a-dihydronaphthalen-2-yl)-9-naphthalen-2-ylanthracen-2-yl]phenyl]-1-phenyl-4,5-dihydrobenzimidazole
CID 139514376
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
9-naphthalen-2-yl-10-phenanthren-2-yl-2,6-diphenylanthracene;9-naphthalen-1-yl-10-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-1-yl-9-phenanthren-3-yl-2-phenylanthracene;10-naphthalen-2-yl-9-phenanthren-2-yl-2-phenylanthracene
CID 161355195
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927
2-(4-methylcyclohexa-1,5-dien-1-yl)-9,10-dinaphthalen-2-ylanthracene
CID 143250486
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
10-naphthalen-2-yl-9-(2-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58322690
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
2-(6-cyclohexa-1,5-dien-1-ylnaphthalen-2-yl)-9,10-dinaphthalen-1-ylanthracene
CID 143617555
7-[10-(6-cyclohexa-1,5-dien-1-ylphenanthren-9-yl)anthracen-9-yl]-6b,10a-dihydronaphtho[1,2-b][1]benzofuran
CID 171420646
9-naphthalen-1-yl-10-naphthalen-2-yl-2,6-diphenylanthracene
CID 123330330

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole?
The IUPAC name of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole (CID 88904227) is 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole?
The canonical SMILES for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole is C1=CC2N=C(C3=CCC(C4=C5C=CCCC5C(c5cccc(-c6ccc7c(-c8ccc9ccccc9c8)c8ccccc8c(-c8ccc9ccccc9c8)c7c6)c5)c5ccccc54)C=C3)OC2C=C1.
What is the InChIKey of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole?
The InChIKey is NEQAROCMUSDNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49NO/c1-3-16-46-38-51(34-28-42(46)14-1)65-57-24-9-10-25-58(57)66(52-35-29-43-15-2-4-17-47(43)39-52)60-41-49(36-37-59(60)65)48-18-13-19-50(40-48)64-55-22-7-5-20-53(55)63(54-21-6-8-23-56(54)64)44-30-32-45(33-31-44)67-68-61-26-11-12-27-62(61)69-67/h1-7,9-22,24-30,32-41,44,56,61-62,64H,8,23,31H2.
What are the key properties of 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole?
2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole has a molecular weight of 884.14 g/mol, XLogP of 16.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3,4,4a,10-tetrahydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3a,7a-dihydro-1,3-benzoxazole is sourced from PubChem (CID 88904227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).