12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

C45H30N4 — CID 145156407

IUPAC12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
SMILESC1=CC2C(c3ccccc31)c1c(ccc3ccccc13)N2c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C45H30N4/c1-2-14-32(15-3-1)43-46-44(48-45(47-43)38-20-10-16-29-11-4-7-17-35(29)38)33-21-25-34(26-22-33)49-39-27-23-30-12-5-8-18-36(30)41(39)42-37-19-9-6-13-31(37)24-28-40(42)49/h1-28,39,41H
InChIKeyBUHRIWZCGRFYJV-UHFFFAOYSA-N
MW626.76 g/mol
LogP10.86
Rot. Bonds4

About 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene

12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (PubChem CID 145156407) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.

Molecular Properties

Compound Name12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
PubChem CID145156407
Molecular FormulaC45H30N4
Molecular Weight626.76 g/mol
Exact Mass626.25
IUPAC Name12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
SMILESC1=CC2C(c3ccccc31)c1c(ccc3ccccc13)N2c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C45H30N4/c1-2-14-32(15-3-1)43-46-44(48-45(47-43)38-20-10-16-29-11-4-7-17-35(29)38)33-21-25-34(26-22-33)49-39-27-23-30-12-5-8-18-36(30)41(39)42-37-19-9-6-13-31(37)24-28-40(42)49/h1-28,39,41H
InChIKeyBUHRIWZCGRFYJV-UHFFFAOYSA-N
XLogP10.86
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene with MolForge

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Related Compounds

12-[4-(4-phenylnaphthalen-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 146360669
12-(3-chloroquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
CID 144963706
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
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 118449213
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-naphthalen-1-yl-4-phenyl-6-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 146890499
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-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
8-[4-[4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenyl-4a,9a-dihydrocarbazole
CID 159103905
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
2-naphthalen-1-yl-4-phenyl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 165054491
7-[4-dibenzothiophen-2-yl-6-(4-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 163768793

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The IUPAC name of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene (CID 145156407) is 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene.
What is the SMILES notation for 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The canonical SMILES for 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is C1=CC2C(c3ccccc31)c1c(ccc3ccccc13)N2c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
The InChIKey is BUHRIWZCGRFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4/c1-2-14-32(15-3-1)43-46-44(48-45(47-43)38-20-10-16-29-11-4-7-17-35(29)38)33-21-25-34(26-22-33)49-39-27-23-30-12-5-8-18-36(30)41(39)42-37-19-9-6-13-31(37)24-28-40(42)49/h1-28,39,41H.
What are the key properties of 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene?
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene has a molecular weight of 626.76 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene is sourced from PubChem (CID 145156407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).