4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C62H45N5 — CID 164805132

IUPAC4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4-c4ccccc4)c3)cn2)cc1
InChIInChI=1S/C62H45N5/c1-4-16-46(17-5-1)54-34-32-42(39-63-54)28-30-44-36-45(31-29-43-33-35-55(64-40-43)47-18-6-2-7-19-47)38-49(37-44)50-22-10-11-23-51(50)53-41-65-61-52-24-12-14-26-57(52)67-58-27-15-13-25-56(58)66-62(67)60(61)59(53)48-20-8-3-9-21-48/h1-27,32-41H,28-31H2
InChIKeyIRTCRRKJUACAHE-UHFFFAOYSA-N
MW860.08 g/mol
LogP14.88
Rot. Bonds11

About 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 164805132) has the molecular formula C62H45N5 and a molecular weight of 860.08 g/mol. Its IUPAC name is 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID164805132
Molecular FormulaC62H45N5
Molecular Weight860.08 g/mol
Exact Mass859.37
IUPAC Name4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4-c4ccccc4)c3)cn2)cc1
InChIInChI=1S/C62H45N5/c1-4-16-46(17-5-1)54-34-32-42(39-63-54)28-30-44-36-45(31-29-43-33-35-55(64-40-43)47-18-6-2-7-19-47)38-49(37-44)50-22-10-11-23-51(50)53-41-65-61-52-24-12-14-26-57(52)67-58-27-15-13-25-56(58)66-62(67)60(61)59(53)48-20-8-3-9-21-48/h1-27,32-41H,28-31H2
InChIKeyIRTCRRKJUACAHE-UHFFFAOYSA-N
XLogP14.88
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.08
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-[3,5-bis[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]phenyl]phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 164805303
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2,4-diphenylpyridine
CID 165148497
2-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(4-phenylphenyl)-2-pyridinyl]-9-phenylcarbazole
CID 165149263
[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-diphenylborane
CID 165148311
3-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]phenol
CID 165148910
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-2-phenyl-4-(4-phenylphenyl)pyridine
CID 177269899
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
4-[4-(4-phenylphenyl)phenyl]-5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 58038243
CID 164805127
CID 164805127
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-[4-(4-phenylphenyl)cyclohexyl]pyridine
CID 165149245
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
2,3-dimethyl-10-[2-[3-[2-[4-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]imidazo[1,2-f]phenanthridine
CID 176729035

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 164805132) is 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2ccc(CCc3cc(CCc4ccc(-c5ccccc5)nc4)cc(-c4ccccc4-c4cnc5c6ccccc6n6c7ccccc7nc6c5c4-c4ccccc4)c3)cn2)cc1.
What is the InChIKey of 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is IRTCRRKJUACAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45N5/c1-4-16-46(17-5-1)54-34-32-42(39-63-54)28-30-44-36-45(31-29-43-33-35-55(64-40-43)47-18-6-2-7-19-47)38-49(37-44)50-22-10-11-23-51(50)53-41-65-61-52-24-12-14-26-57(52)67-58-27-15-13-25-56(58)66-62(67)60(61)59(53)48-20-8-3-9-21-48/h1-27,32-41H,28-31H2.
What are the key properties of 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 860.08 g/mol, XLogP of 14.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-3-phenyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 164805132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).