12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C65H42N4 — CID 155450104

IUPAC12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c(-c4ccccc4)c3-c3ccccc3)n2)cc1
InChIInChI=1S/C65H42N4/c1-7-24-44(25-8-1)56-58(46-28-11-3-12-29-46)62(69-54-40-39-43-23-21-22-38-52(43)60(54)53-41-50-36-19-20-37-51(50)42-55(53)69)59(47-30-13-4-14-31-47)57(45-26-9-2-10-27-45)61(56)65-67-63(48-32-15-5-16-33-48)66-64(68-65)49-34-17-6-18-35-49/h1-42H
InChIKeyYBGKTTLELLKKNW-UHFFFAOYSA-N
MW879.08 g/mol
LogP16.94
Rot. Bonds8

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 155450104) has the molecular formula C65H42N4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID155450104
Molecular FormulaC65H42N4
Molecular Weight879.08 g/mol
Exact Mass878.34
IUPAC Name12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c(-c4ccccc4)c3-c3ccccc3)n2)cc1
InChIInChI=1S/C65H42N4/c1-7-24-44(25-8-1)56-58(46-28-11-3-12-29-46)62(69-54-40-39-43-23-21-22-38-52(43)60(54)53-41-50-36-19-20-37-51(50)42-55(53)69)59(47-30-13-4-14-31-47)57(45-26-9-2-10-27-45)61(56)65-67-63(48-32-15-5-16-33-48)66-64(68-65)49-34-17-6-18-35-49/h1-42H
InChIKeyYBGKTTLELLKKNW-UHFFFAOYSA-N
XLogP16.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.08
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 155450104) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c(-c4ccccc4)c3-c3ccccc3)n2)cc1.
What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is YBGKTTLELLKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N4/c1-7-24-44(25-8-1)56-58(46-28-11-3-12-29-46)62(69-54-40-39-43-23-21-22-38-52(43)60(54)53-41-50-36-19-20-37-51(50)42-55(53)69)59(47-30-13-4-14-31-47)57(45-26-9-2-10-27-45)61(56)65-67-63(48-32-15-5-16-33-48)66-64(68-65)49-34-17-6-18-35-49/h1-42H.
What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 879.08 g/mol, XLogP of 16.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetraphenylphenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 155450104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).