2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine

C33H18BrN3O2 — CID 146664441

IUPAC2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2oc3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3c2c1
InChIInChI=1S/C33H18BrN3O2/c34-22-12-14-25-24(18-22)30-27(38-25)16-15-26-29(30)23-13-11-21(17-28(23)39-26)33-36-31(19-7-3-1-4-8-19)35-32(37-33)20-9-5-2-6-10-20/h1-18H
InChIKeyLHMPAJMOHZCVCP-UHFFFAOYSA-N
MW568.43 g/mol
LogP9.43
Rot. Bonds3

About 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine

2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 146664441) has the molecular formula C33H18BrN3O2 and a molecular weight of 568.43 g/mol. Its IUPAC name is 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID146664441
Molecular FormulaC33H18BrN3O2
Molecular Weight568.43 g/mol
Exact Mass567.06
IUPAC Name2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc2oc3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3c2c1
InChIInChI=1S/C33H18BrN3O2/c34-22-12-14-25-24(18-22)30-27(38-25)16-15-26-29(30)23-13-11-21(17-28(23)39-26)33-36-31(19-7-3-1-4-8-19)35-32(37-33)20-9-5-2-6-10-20/h1-18H
InChIKeyLHMPAJMOHZCVCP-UHFFFAOYSA-N
XLogP9.43
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.43
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(8-bromodibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147340530
2-[4-[4-(3-bromophenyl)phenyl]phenyl]-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 155757967
2-(8-bromodibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine;prop-1-ene
CID 142293061
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
CID 138651146
2-[4-[3-(3-bromophenyl)phenyl]phenyl]-4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazine
CID 155758053
2,4-diphenyl-6-[7-(8-phenyldibenzofuran-3-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009504
2-phenyl-4-[8-(4-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 176616854
2-phenyl-4-(4-phenylphenyl)-6-[7-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 155773120
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050267
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-(7-dibenzofuran-3-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147277372

Frequently Asked Questions

What is the IUPAC name of 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine (CID 146664441) is 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine is Brc1ccc2oc3ccc4oc5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5c4c3c2c1.
What is the InChIKey of 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is LHMPAJMOHZCVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18BrN3O2/c34-22-12-14-25-24(18-22)30-27(38-25)16-15-26-29(30)23-13-11-21(17-28(23)39-26)33-36-31(19-7-3-1-4-8-19)35-32(37-33)20-9-5-2-6-10-20/h1-18H.
What are the key properties of 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine?
2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 568.43 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-bromo-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146664441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).