4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

C63H42N4O — CID 163563827

IUPAC4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
SMILESC1=CC2C(c3ccccc3N2c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C63H42N4O/c1-4-14-41(15-5-1)44-26-28-47(29-27-44)50-20-12-21-51(40-50)67-54-24-11-10-22-52(54)58-55(67)38-39-57-60(58)59-53(23-13-25-56(59)68-57)63-65-61(48-34-30-45(31-35-48)42-16-6-2-7-17-42)64-62(66-63)49-36-32-46(33-37-49)43-18-8-3-9-19-43/h1-40,55,58H
InChIKeyBZVPKQLZJXJCDU-UHFFFAOYSA-N
MW871.06 g/mol
LogP15.97
Rot. Bonds8

About 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene

4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (PubChem CID 163563827) has the molecular formula C63H42N4O and a molecular weight of 871.06 g/mol. Its IUPAC name is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.

Molecular Properties

Compound Name4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
PubChem CID163563827
Molecular FormulaC63H42N4O
Molecular Weight871.06 g/mol
Exact Mass870.34
IUPAC Name4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
SMILESC1=CC2C(c3ccccc3N2c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21
InChIInChI=1S/C63H42N4O/c1-4-14-41(15-5-1)44-26-28-47(29-27-44)50-20-12-21-51(40-50)67-54-24-11-10-22-52(54)58-55(67)38-39-57-60(58)59-53(23-13-25-56(59)68-57)63-65-61(48-34-30-45(31-35-48)42-16-6-2-7-17-42)64-62(66-63)49-36-32-46(33-37-49)43-18-8-3-9-19-43/h1-40,55,58H
InChIKeyBZVPKQLZJXJCDU-UHFFFAOYSA-N
XLogP15.97
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.06
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene 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-[4-dibenzothiophen-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene
CID 163931091
14-(3-phenylphenyl)-5-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163865262
14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163474560
5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163880546
6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[4-(3-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163574280
7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[4-(3-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene;14-[4-(3-phenylphenyl)phenyl]-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163579665
7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163770394
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 171750342
14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163658419
7-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163552667
7-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-(4-phenylphenyl)-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163915782
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-4-pyridin-4-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-5-pyridin-3-yl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
CID 163688948

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The IUPAC name of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene (CID 163563827) is 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene.
What is the SMILES notation for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The canonical SMILES for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2cccc(-c3ccc(-c4ccccc4)cc3)c2)c2c1oc1cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c21.
What is the InChIKey of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
The InChIKey is BZVPKQLZJXJCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N4O/c1-4-14-41(15-5-1)44-26-28-47(29-27-44)50-20-12-21-51(40-50)67-54-24-11-10-22-52(54)58-55(67)38-39-57-60(58)59-53(23-13-25-56(59)68-57)63-65-61(48-34-30-45(31-35-48)42-16-6-2-7-17-42)64-62(66-63)49-36-32-46(33-37-49)43-18-8-3-9-19-43/h1-40,55,58H.
What are the key properties of 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene?
4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene has a molecular weight of 871.06 g/mol, XLogP of 15.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-14-[3-(4-phenylphenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3,5,7,11,15,17,19-octaene is sourced from PubChem (CID 163563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).