2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C51H31N3O2 — CID 164723701

IUPAC2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6c(-c7ccccc7)c7c(oc8ccccc87)c(-c7ccccc7)c6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3O2/c1-5-16-32(17-6-1)43-45-39-26-13-14-27-41(39)55-47(45)44(33-18-7-2-8-19-33)46-40-31-37(28-29-42(40)56-48(43)46)36-24-15-25-38(30-36)51-53-49(34-20-9-3-10-21-34)52-50(54-51)35-22-11-4-12-23-35/h1-31H
InChIKeyUQCGIKGBNWVOMO-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.67
Rot. Bonds6

About 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 164723701) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID164723701
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6c(-c7ccccc7)c7c(oc8ccccc87)c(-c7ccccc7)c6c5c4)c3)n2)cc1
InChIInChI=1S/C51H31N3O2/c1-5-16-32(17-6-1)43-45-39-26-13-14-27-41(39)55-47(45)44(33-18-7-2-8-19-33)46-40-31-37(28-29-42(40)56-48(43)46)36-24-15-25-38(30-36)51-53-49(34-20-9-3-10-21-34)52-50(54-51)35-22-11-4-12-23-35/h1-31H
InChIKeyUQCGIKGBNWVOMO-UHFFFAOYSA-N
XLogP13.67
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-[3-[3-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134299585
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
2,4-diphenyl-6-[7-(6-phenylnaphtho[3,2-b][1]benzofuran-11-yl)naphthalen-2-yl]-1,3,5-triazine
CID 162712671
2-[4-(1-dibenzofuran-2-yldibenzofuran-4-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155077854
2-dibenzofuran-4-yl-4-phenyl-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199121
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
2-phenyl-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952469
2-phenyl-4-(4-phenylphenyl)-6-[8-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946454
2-(8-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)-6-[8-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 163972262
2-phenyl-4-(3-phenylphenyl)-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142515459
2-(3-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 134199171

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 164723701) is 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5oc6c(-c7ccccc7)c7c(oc8ccccc87)c(-c7ccccc7)c6c5c4)c3)n2)cc1.
What is the InChIKey of 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UQCGIKGBNWVOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-5-16-32(17-6-1)43-45-39-26-13-14-27-41(39)55-47(45)44(33-18-7-2-8-19-33)46-40-31-37(28-29-42(40)56-48(43)46)36-24-15-25-38(30-36)51-53-49(34-20-9-3-10-21-34)52-50(54-51)35-22-11-4-12-23-35/h1-31H.
What are the key properties of 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 717.83 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,12-diphenyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 164723701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).