2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole

C73H56N2 — CID 143119528

IUPAC2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
SMILESC1=CCCC(c2nc3ccccc3n2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5cc(-c6ccccc6)ccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)cc2)=C1
InChIInChI=1S/C73H56N2/c1-3-17-47(18-4-1)50-29-37-59-61(43-50)69(52-31-35-57-55-21-7-9-23-63(55)72(65(57)45-52)39-13-14-40-72)60-38-30-51(48-27-33-54(34-28-48)75-68-26-12-11-25-67(68)74-71(75)49-19-5-2-6-20-49)44-62(60)70(59)53-32-36-58-56-22-8-10-24-64(56)73(66(58)46-53)41-15-16-42-73/h1-5,7-12,17-19,21-38,43-46H,6,13-16,20,39-42H2
InChIKeyKEBWCOTZFAMSDS-UHFFFAOYSA-N
MW961.26 g/mol
LogP19.41
Rot. Bonds6

About 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole

2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole (PubChem CID 143119528) has the molecular formula C73H56N2 and a molecular weight of 961.26 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
PubChem CID143119528
Molecular FormulaC73H56N2
Molecular Weight961.26 g/mol
Exact Mass960.44
IUPAC Name2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
SMILESC1=CCCC(c2nc3ccccc3n2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5cc(-c6ccccc6)ccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)cc2)=C1
InChIInChI=1S/C73H56N2/c1-3-17-47(18-4-1)50-29-37-59-61(43-50)69(52-31-35-57-55-21-7-9-23-63(55)72(65(57)45-52)39-13-14-40-72)60-38-30-51(48-27-33-54(34-28-48)75-68-26-12-11-25-67(68)74-71(75)49-19-5-2-6-20-49)44-62(60)70(59)53-32-36-58-56-22-8-10-24-64(56)73(66(58)46-53)41-15-16-42-73/h1-5,7-12,17-19,21-38,43-46H,6,13-16,20,39-42H2
InChIKeyKEBWCOTZFAMSDS-UHFFFAOYSA-N
XLogP19.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.26
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]phenyl]-1-phenylbenzimidazole
CID 58411797
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
2-ethyl-1-[4-[2-phenyl-10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]phenyl]benzimidazole
CID 166043161
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
2,6-diphenyl-4-(9-spiro[cyclohexane-1,9'-fluorene]-2'-yl-10-spiro[7,8-dihydrofluorene-9,1'-cyclohexane]-2-ylanthracen-2-yl)pyridine
CID 88589723
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59196407
1-[4-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 166042974
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
2'-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]spiro[cyclohexane-1,9'-fluorene]
CID 59195417
CID 23590271
CID 23590271
5-(9-cyclohexa-1,3-dien-1-yl-10-phenylanthracen-2-yl)-4-methyl-1,2-diphenylbenzimidazole
CID 143119491

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole (CID 143119528) is 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole is C1=CCCC(c2nc3ccccc3n2-c2ccc(-c3ccc4c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c5cc(-c6ccccc6)ccc5c(-c5ccc6c(c5)C5(CCCC5)c5ccccc5-6)c4c3)cc2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole?
The InChIKey is KEBWCOTZFAMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H56N2/c1-3-17-47(18-4-1)50-29-37-59-61(43-50)69(52-31-35-57-55-21-7-9-23-63(55)72(65(57)45-52)39-13-14-40-72)60-38-30-51(48-27-33-54(34-28-48)75-68-26-12-11-25-67(68)74-71(75)49-19-5-2-6-20-49)44-62(60)70(59)53-32-36-58-56-22-8-10-24-64(56)73(66(58)46-53)41-15-16-42-73/h1-5,7-12,17-19,21-38,43-46H,6,13-16,20,39-42H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole?
2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole has a molecular weight of 961.26 g/mol, XLogP of 19.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 143119528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).