4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C58H36N4 — CID 58037935

IUPAC4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)c5ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C58H36N4/c1-2-14-42(15-3-1)61-53-24-12-9-21-50(53)59-57(61)40-32-30-39(31-33-40)56-47-19-6-4-17-45(47)55(46-18-5-7-20-48(46)56)38-28-26-37(27-29-38)41-34-35-43-44-16-8-11-23-52(44)62-54-25-13-10-22-51(54)60-58(62)49(43)36-41/h1-36H
InChIKeyAQEBLGZUKPIYQX-UHFFFAOYSA-N
MW788.95 g/mol
LogP15.11
Rot. Bonds5

About 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 58037935) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID58037935
Molecular FormulaC58H36N4
Molecular Weight788.95 g/mol
Exact Mass788.29
IUPAC Name4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESc1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)c5ccccc45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C58H36N4/c1-2-14-42(15-3-1)61-53-24-12-9-21-50(53)59-57(61)40-32-30-39(31-33-40)56-47-19-6-4-17-45(47)55(46-18-5-7-20-48(46)56)38-28-26-37(27-29-38)41-34-35-43-44-16-8-11-23-52(44)62-54-25-13-10-22-51(54)60-58(62)49(43)36-41/h1-36H
InChIKeyAQEBLGZUKPIYQX-UHFFFAOYSA-N
XLogP15.11
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

5-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037670
2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-1-phenylbenzimidazole
CID 20771538
1-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-phenylbenzimidazole
CID 58953815
4-(9-phenylcarbazol-3-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 149202227
13-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 71229737
11-isocyano-5-[4-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 58038078
2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 58963543
2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1-phenylbenzimidazole;methane
CID 159933758
2-[4-[9,10-dinaphthalen-2-yl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 20771534
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474
2-[3-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[4-[10-[6-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole;2-[6-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl]-1-phenylbenzimidazole
CID 158746248

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 58037935) is 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-n2c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6ccc7c8ccccc8n8c9ccccc9nc8c7c6)cc5)c5ccccc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is AQEBLGZUKPIYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-2-14-42(15-3-1)61-53-24-12-9-21-50(53)59-57(61)40-32-30-39(31-33-40)56-47-19-6-4-17-45(47)55(46-18-5-7-20-48(46)56)38-28-26-37(27-29-38)41-34-35-43-44-16-8-11-23-52(44)62-54-25-13-10-22-51(54)60-58(62)49(43)36-41/h1-36H.
What are the key properties of 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 788.95 g/mol, XLogP of 15.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 58037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).