2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C43H25N3O — CID 162733203

IUPAC2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5oc6cccc7c8c9ccccc9ccc8c(c4)c5c67)c3)n2)cc1
InChIInChI=1S/C43H25N3O/c1-3-12-27(13-4-1)41-44-42(28-14-5-2-6-15-28)46-43(45-41)30-17-9-16-29(23-30)31-24-35-33-22-21-26-11-7-8-18-32(26)38(33)34-19-10-20-36-39(34)40(35)37(25-31)47-36/h1-25H
InChIKeyUVGOLOFMVDPFSH-UHFFFAOYSA-N
MW599.69 g/mol
LogP11.34
Rot. Bonds4

About 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 162733203) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID162733203
Molecular FormulaC43H25N3O
Molecular Weight599.69 g/mol
Exact Mass599.20
IUPAC Name2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5oc6cccc7c8c9ccccc9ccc8c(c4)c5c67)c3)n2)cc1
InChIInChI=1S/C43H25N3O/c1-3-12-27(13-4-1)41-44-42(28-14-5-2-6-15-28)46-43(45-41)30-17-9-16-29(23-30)31-24-35-33-22-21-26-11-7-8-18-32(26)38(33)34-19-10-20-36-39(34)40(35)37(25-31)47-36/h1-25H
InChIKeyUVGOLOFMVDPFSH-UHFFFAOYSA-N
XLogP11.34
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166025645
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
2-dibenzofuran-3-yl-4-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 167410659
2-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134577277
2-[3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 176877809
4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171051404
2-(23-oxahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 171044020
2-[9-(4-dibenzofuran-3-ylphenyl)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167424104
2-(3,5-diphenylphenyl)-4-(4-heptacyclo[24.8.0.02,7.08,13.014,19.020,25.027,32]tetratriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29,31,33-heptadecaenyl)-6-phenyl-1,3,5-triazine
CID 134577270
2-dibenzofuran-1-yl-4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167411949
2-(4-dibenzofuran-3-ylphenyl)-4-[3-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850214
2-(9-phenylnaphtho[2,1-b][1]benzofuran-11-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 177130834

Frequently Asked Questions

What is the IUPAC name of 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 162733203) is 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cc5oc6cccc7c8c9ccccc9ccc8c(c4)c5c67)c3)n2)cc1.
What is the InChIKey of 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UVGOLOFMVDPFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c1-3-12-27(13-4-1)41-44-42(28-14-5-2-6-15-28)46-43(45-41)30-17-9-16-29(23-30)31-24-35-33-22-21-26-11-7-8-18-32(26)38(33)34-19-10-20-36-39(34)40(35)37(25-31)47-36/h1-25H.
What are the key properties of 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 599.69 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(23-oxahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 162733203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).