2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C49H27N3O2 — CID 165001020

IUPAC2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5oc6ccc7ccc8oc9cccc%10c9c8c7c6c5c4-%10)n3)cc2)cc1
InChIInChI=1S/C49H27N3O2/c1-3-9-28(10-4-1)30-17-19-32(20-18-30)47-50-48(34-14-7-13-33(27-34)29-11-5-2-6-12-29)52-49(51-47)36-23-26-40-46-42(36)35-15-8-16-37-43(35)44-38(53-37)24-21-31-22-25-39(54-40)45(46)41(31)44/h1-27H
InChIKeySVKTZBBJZKASFV-UHFFFAOYSA-N
MW689.77 g/mol
LogP13.14
Rot. Bonds5

About 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 165001020) has the molecular formula C49H27N3O2 and a molecular weight of 689.77 g/mol. Its IUPAC name is 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID165001020
Molecular FormulaC49H27N3O2
Molecular Weight689.77 g/mol
Exact Mass689.21
IUPAC Name2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5oc6ccc7ccc8oc9cccc%10c9c8c7c6c5c4-%10)n3)cc2)cc1
InChIInChI=1S/C49H27N3O2/c1-3-9-28(10-4-1)30-17-19-32(20-18-30)47-50-48(34-14-7-13-33(27-34)29-11-5-2-6-12-29)52-49(51-47)36-23-26-40-46-42(36)35-15-8-16-37-43(35)44-38(53-37)24-21-31-22-25-39(54-40)45(46)41(31)44/h1-27H
InChIKeySVKTZBBJZKASFV-UHFFFAOYSA-N
XLogP13.14
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.77
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

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
2,4-diphenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 140946169
2-[8-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[8-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 161271713
2-phenyl-4-(9-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741510
2-dibenzofuran-1-yl-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171607729
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-6-phenylpyridine
CID 164962191
2,4-diphenyl-6-[9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166565518
2-[8-(3-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134198448
2-phenyl-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952469

Frequently Asked Questions

What is the IUPAC name of 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 165001020) is 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc5oc6ccc7ccc8oc9cccc%10c9c8c7c6c5c4-%10)n3)cc2)cc1.
What is the InChIKey of 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is SVKTZBBJZKASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3O2/c1-3-9-28(10-4-1)30-17-19-32(20-18-30)47-50-48(34-14-7-13-33(27-34)29-11-5-2-6-12-29)52-49(51-47)36-23-26-40-46-42(36)35-15-8-16-37-43(35)44-38(53-37)24-21-31-22-25-39(54-40)45(46)41(31)44/h1-27H.
What are the key properties of 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 689.77 g/mol, XLogP of 13.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,17-dioxaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaen-5-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 165001020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).