19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile

C56H41N3O — CID 176617844

IUPAC19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3oc4cc5cc(C#N)c6ccc(-c7ccccc7)cc6c5cc4c3c2)nc2ccc3ccccc3c21
InChIInChI=1S/C56H41N3O/c1-33(2)45-28-40(36-15-9-6-10-16-36)29-46(34(3)4)54(45)59-55-44-18-12-11-17-37(44)20-23-51(55)58-56(59)39-21-24-52-49(27-39)50-31-47-41(30-53(50)60-52)25-42(32-57)43-22-19-38(26-48(43)47)35-13-7-5-8-14-35/h5-31,33-34H,1-4H3
InChIKeyNACANCPQZYXNBF-UHFFFAOYSA-N
MW771.96 g/mol
LogP15.50
Rot. Bonds6

About 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile

19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile (PubChem CID 176617844) has the molecular formula C56H41N3O and a molecular weight of 771.96 g/mol. Its IUPAC name is 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile.

Molecular Properties

Compound Name19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile
PubChem CID176617844
Molecular FormulaC56H41N3O
Molecular Weight771.96 g/mol
Exact Mass771.32
IUPAC Name19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3oc4cc5cc(C#N)c6ccc(-c7ccccc7)cc6c5cc4c3c2)nc2ccc3ccccc3c21
InChIInChI=1S/C56H41N3O/c1-33(2)45-28-40(36-15-9-6-10-16-36)29-46(34(3)4)54(45)59-55-44-18-12-11-17-37(44)20-23-51(55)58-56(59)39-21-24-52-49(27-39)50-31-47-41(30-53(50)60-52)25-42(32-57)43-22-19-38(26-48(43)47)35-13-7-5-8-14-35/h5-31,33-34H,1-4H3
InChIKeyNACANCPQZYXNBF-UHFFFAOYSA-N
XLogP15.50
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.96
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile with MolForge

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Related Compounds

2-dibenzofuran-2-yl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
CID 156658880
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
2-dibenzofuran-2-yl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657325
7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176817261
CID 177303221
CID 177303221
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 176817289
6-tert-butyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7,20-dioxa-5,12-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaene
CID 177270858
18-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-7-(trideuteriomethyl)benzimidazol-2-yl]-15-(trideuteriomethyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene-7-carbonitrile
CID 176617875
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-bis(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 177303226
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
2-phenanthren-3-yl-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 176616809
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline
CID 176817297

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile?
The IUPAC name of 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile (CID 176617844) is 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile.
What is the SMILES notation for 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile?
The canonical SMILES for 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2ccc3oc4cc5cc(C#N)c6ccc(-c7ccccc7)cc6c5cc4c3c2)nc2ccc3ccccc3c21.
What is the InChIKey of 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile?
The InChIKey is NACANCPQZYXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3O/c1-33(2)45-28-40(36-15-9-6-10-16-36)29-46(34(3)4)54(45)59-55-44-18-12-11-17-37(44)20-23-51(55)58-56(59)39-21-24-52-49(27-39)50-31-47-41(30-53(50)60-52)25-42(32-57)43-22-19-38(26-48(43)47)35-13-7-5-8-14-35/h5-31,33-34H,1-4H3.
What are the key properties of 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile?
19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile has a molecular weight of 771.96 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene-15-carbonitrile is sourced from PubChem (CID 176617844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).