8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

C66H40N6 — CID 58161127

IUPAC8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c2ccc2c4ccc5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c4ccc23)cc1
InChIInChI=1S/C66H40N6/c1-5-15-41(16-6-1)57-55-33-29-51-52-30-34-56-58(42-17-7-2-8-18-42)64(46-21-11-4-12-22-46)72(50-38-48-28-26-44-24-14-36-68-60(44)62(48)70-40-50)66(56)54(52)32-31-53(51)65(55)71(63(57)45-19-9-3-10-20-45)49-37-47-27-25-43-23-13-35-67-59(43)61(47)69-39-49/h1-40H
InChIKeyKUNUVFLYGXCWOX-UHFFFAOYSA-N
MW917.09 g/mol
LogP16.74
Rot. Bonds6

About 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (PubChem CID 58161127) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.

Molecular Properties

Compound Name8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
PubChem CID58161127
Molecular FormulaC66H40N6
Molecular Weight917.09 g/mol
Exact Mass916.33
IUPAC Name8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESc1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c2ccc2c4ccc5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c4ccc23)cc1
InChIInChI=1S/C66H40N6/c1-5-15-41(16-6-1)57-55-33-29-51-52-30-34-56-58(42-17-7-2-8-18-42)64(46-21-11-4-12-22-46)72(50-38-48-28-26-44-24-14-36-68-60(44)62(48)70-40-50)66(56)54(52)32-31-53(51)65(55)71(63(57)45-19-9-3-10-20-45)49-37-47-27-25-43-23-13-35-67-59(43)61(47)69-39-49/h1-40H
InChIKeyKUNUVFLYGXCWOX-UHFFFAOYSA-N
XLogP16.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.09
LogP ≤ 516.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The IUPAC name of 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (CID 58161127) is 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.
What is the SMILES notation for 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The canonical SMILES for 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is c1ccc(-c2c(-c3ccccc3)n(-c3cnc4c(ccc5cccnc54)c3)c3c2ccc2c4ccc5c(-c6ccccc6)c(-c6ccccc6)n(-c6cnc7c(ccc8cccnc87)c6)c5c4ccc23)cc1.
What is the InChIKey of 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The InChIKey is KUNUVFLYGXCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6/c1-5-15-41(16-6-1)57-55-33-29-51-52-30-34-56-58(42-17-7-2-8-18-42)64(46-21-11-4-12-22-46)72(50-38-48-28-26-44-24-14-36-68-60(44)62(48)70-40-50)66(56)54(52)32-31-53(51)65(55)71(63(57)45-19-9-3-10-20-45)49-37-47-27-25-43-23-13-35-67-59(43)61(47)69-39-49/h1-40H.
What are the key properties of 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene has a molecular weight of 917.09 g/mol, XLogP of 16.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15-bis(1,10-phenanthrolin-3-yl)-6,7,16,17-tetraphenyl-8,15-diazapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is sourced from PubChem (CID 58161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).