2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

C45H25N3O — CID 163763104

IUPAC2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cc4c(c5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1
InChIInChI=1S/C45H25N3O/c1-2-11-28(12-3-1)43-46-44(30-22-23-32-29(24-30)21-20-26-10-4-5-15-31(26)32)48-45(47-43)37-25-36-33-17-8-13-27-14-9-18-35(39(27)33)41(36)42-40(37)34-16-6-7-19-38(34)49-42/h1-25H
InChIKeyLZXMOHQFXAQYMM-UHFFFAOYSA-N
MW623.72 g/mol
LogP11.88
Rot. Bonds3

About 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine

2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 163763104) has the molecular formula C45H25N3O and a molecular weight of 623.72 g/mol. Its IUPAC name is 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
PubChem CID163763104
Molecular FormulaC45H25N3O
Molecular Weight623.72 g/mol
Exact Mass623.20
IUPAC Name2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cc4c(c5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1
InChIInChI=1S/C45H25N3O/c1-2-11-28(12-3-1)43-46-44(30-22-23-32-29(24-30)21-20-26-10-4-5-15-31(26)32)48-45(47-43)37-25-36-33-17-8-13-27-14-9-18-35(39(27)33)41(36)42-40(37)34-16-6-7-19-38(34)49-42/h1-25H
InChIKeyLZXMOHQFXAQYMM-UHFFFAOYSA-N
XLogP11.88
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-1-yl-4-phenanthren-2-yl-6-(4-phenylphenyl)-1,3,5-triazine;hydride
CID 164955925
2-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166848208
2-naphthalen-2-yl-4-[5-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 163928791
2-phenanthren-2-yl-4-phenyl-6-[4-(4-phenyldibenzofuran-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 166741746
2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166846387
2-(7-phenanthren-2-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741783
2-naphthalen-2-yl-4-(4-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-6-yl)-6-phenyl-1,3,5-triazine
CID 176853576
2-chrysen-2-yl-4-naphtho[2,1-b][1]benzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 168739839
2-dibenzofuran-1-yl-4-[3-[8-[6-[1-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-8-phenanthren-2-yldibenzofuran-4-yl]phenanthren-2-yl]dibenzofuran-1-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155470913
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166742525
2-(9-dibenzofuran-2-yldibenzofuran-1-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 166743657
2-(8-phenanthren-2-yldibenzofuran-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142353054

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 163763104) is 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3cc4c(c5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1.
What is the InChIKey of 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is LZXMOHQFXAQYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N3O/c1-2-11-28(12-3-1)43-46-44(30-22-23-32-29(24-30)21-20-26-10-4-5-15-31(26)32)48-45(47-43)37-25-36-33-17-8-13-27-14-9-18-35(39(27)33)41(36)42-40(37)34-16-6-7-19-38(34)49-42/h1-25H.
What are the key properties of 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 623.72 g/mol, XLogP of 11.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2,5,7,9,11,13,15,17,19(23),20-undecaen-12-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163763104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).