15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

C63H39N5 — CID 58454061

IUPAC15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3c4ccccc4c4cc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc5c4c23)cc1
InChIInChI=1S/C63H39N5/c1-4-17-40(18-5-1)56-58-57-50-26-12-10-24-48(50)52(45-37-44-31-30-41-21-16-36-64-59(41)60(44)65-39-45)38-53(57)49-25-11-13-27-51(49)62(58)68(61(56)42-19-6-2-7-20-42)47-34-32-43(33-35-47)63-66-54-28-14-15-29-55(54)67(63)46-22-8-3-9-23-46/h1-39H
InChIKeyXQUCFGDAXRFNRP-UHFFFAOYSA-N
MW866.04 g/mol
LogP16.19
Rot. Bonds6

About 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene

15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (PubChem CID 58454061) has the molecular formula C63H39N5 and a molecular weight of 866.04 g/mol. Its IUPAC name is 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
PubChem CID58454061
Molecular FormulaC63H39N5
Molecular Weight866.04 g/mol
Exact Mass865.32
IUPAC Name15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3c4ccccc4c4cc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc5c4c23)cc1
InChIInChI=1S/C63H39N5/c1-4-17-40(18-5-1)56-58-57-50-26-12-10-24-48(50)52(45-37-44-31-30-41-21-16-36-64-59(41)60(44)65-39-45)38-53(57)49-25-11-13-27-51(49)62(58)68(61(56)42-19-6-2-7-20-42)47-34-32-43(33-35-47)63-66-54-28-14-15-29-55(54)67(63)46-22-8-3-9-23-46/h1-39H
InChIKeyXQUCFGDAXRFNRP-UHFFFAOYSA-N
XLogP16.19
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.04
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The IUPAC name of 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene (CID 58454061) is 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is c1ccc(-c2c(-c3ccccc3)n(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c3c4ccccc4c4cc(-c5cnc6c(ccc7cccnc76)c5)c5ccccc5c4c23)cc1.
What is the InChIKey of 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
The InChIKey is XQUCFGDAXRFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5/c1-4-17-40(18-5-1)56-58-57-50-26-12-10-24-48(50)52(45-37-44-31-30-41-21-16-36-64-59(41)60(44)65-39-45)38-53(57)49-25-11-13-27-51(49)62(58)68(61(56)42-19-6-2-7-20-42)47-34-32-43(33-35-47)63-66-54-28-14-15-29-55(54)67(63)46-22-8-3-9-23-46/h1-39H.
What are the key properties of 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene?
15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene has a molecular weight of 866.04 g/mol, XLogP of 16.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(1,10-phenanthrolin-3-yl)-3,4-diphenyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]-5-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 58454061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).