9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C56H36N4 — CID 166584390

IUPAC9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc3c(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cc4)cccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1
InChIInChI=1S/C56H36N4/c1-4-15-40(16-5-1)54-53-45(35-36-51-52(53)47-21-10-12-25-49(47)59(51)42-17-6-2-7-18-42)46-23-14-22-44(55(46)58-54)39-31-27-37(28-32-39)38-29-33-41(34-30-38)56-57-48-24-11-13-26-50(48)60(56)43-19-8-3-9-20-43/h1-36H
InChIKeyNXGKMZBRLUPWIH-UHFFFAOYSA-N
MW764.93 g/mol
LogP14.49
Rot. Bonds6

About 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 166584390) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID166584390
Molecular FormulaC56H36N4
Molecular Weight764.93 g/mol
Exact Mass764.29
IUPAC Name9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc3c(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cc4)cccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1
InChIInChI=1S/C56H36N4/c1-4-15-40(16-5-1)54-53-45(35-36-51-52(53)47-21-10-12-25-49(47)59(51)42-17-6-2-7-18-42)46-23-14-22-44(55(46)58-54)39-31-27-37(28-32-39)38-29-33-41(34-30-38)56-57-48-24-11-13-26-50(48)60(56)43-19-8-3-9-20-43/h1-36H
InChIKeyNXGKMZBRLUPWIH-UHFFFAOYSA-N
XLogP14.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.93
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

9-phenyl-21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122762
3,9-diphenyl-6-[4-[9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-4-yl]carbazol-9-yl]carbazole
CID 88866647
4-bromo-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 118034815
15-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 166584557
9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
11,13-diphenyl-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]indolo[3,2-c]phenanthridine
CID 138661347
2-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622
2-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1-phenylbenzimidazole
CID 167412067
1-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-2-phenylbenzimidazole
CID 88544845
17-[4-[4,6-bis(3,5-dimethylphenyl)pyrimidin-2-yl]phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 166584354
3-phenyl-19-[4-(2-phenylbenzimidazol-1-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414549
4-[4-(1-phenylbenzimidazol-2-yl)phenyl]-2,6-bis(4-phenylphenyl)benzo[h]quinoline
CID 70958726

Frequently Asked Questions

What is the IUPAC name of 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 166584390) is 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2nc3c(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)cc4)cccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1.
What is the InChIKey of 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is NXGKMZBRLUPWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4/c1-4-15-40(16-5-1)54-53-45(35-36-51-52(53)47-21-10-12-25-49(47)59(51)42-17-6-2-7-18-42)46-23-14-22-44(55(46)58-54)39-31-27-37(28-32-39)38-29-33-41(34-30-38)56-57-48-24-11-13-26-50(48)60(56)43-19-8-3-9-20-43/h1-36H.
What are the key properties of 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 764.93 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,21-diphenyl-18-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 166584390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).