2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C49H35N3O2 — CID 146431769

IUPAC2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(C)(C)c1c2oc3ccccc3c2cc2c1oc1ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc12
InChIInChI=1S/C49H35N3O2/c1-49(2,3)43-44-39(37-22-10-11-23-41(37)53-44)29-40-38-28-35(24-25-42(38)54-45(40)43)33-19-12-18-32(26-33)34-20-13-21-36(27-34)48-51-46(30-14-6-4-7-15-30)50-47(52-48)31-16-8-5-9-17-31/h4-29H,1-3H3
InChIKeyQVVBJBZJIULPAX-UHFFFAOYSA-N
MW697.84 g/mol
LogP13.30
Rot. Bonds5

About 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 146431769) has the molecular formula C49H35N3O2 and a molecular weight of 697.84 g/mol. Its IUPAC name is 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID146431769
Molecular FormulaC49H35N3O2
Molecular Weight697.84 g/mol
Exact Mass697.27
IUPAC Name2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC(C)(C)c1c2oc3ccccc3c2cc2c1oc1ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc12
InChIInChI=1S/C49H35N3O2/c1-49(2,3)43-44-39(37-22-10-11-23-41(37)53-44)29-40-38-28-35(24-25-42(38)54-45(40)43)33-19-12-18-32(26-33)34-20-13-21-36(27-34)48-51-46(30-14-6-4-7-15-30)50-47(52-48)31-16-8-5-9-17-31/h4-29H,1-3H3
InChIKeyQVVBJBZJIULPAX-UHFFFAOYSA-N
XLogP13.30
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

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-dibenzofuran-2-yl-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 146431776
2-[10-(3-dibenzofuran-2-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166925660
2-(3-dibenzofuran-3-ylphenyl)-4-phenyl-6-(7-phenyldibenzofuran-2-yl)-1,3,5-triazine
CID 155773189
2-(10-dibenzofuran-2-yltriphenylen-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166925794
2-dibenzofuran-2-yl-4-[3-[10-[3-[7-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]phenyl]triphenylen-2-yl]phenyl]-6-[7-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 163895901
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
2-[3-(3-bromophenyl)phenyl]-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine
CID 155203519
2,4-diphenyl-6-[3-[3-(8-triphenylen-2-yldibenzofuran-3-yl)phenyl]phenyl]-1,3,5-triazine
CID 158987075
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269
2-phenyl-4-(8-phenyldibenzofuran-3-yl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155773119

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 146431769) is 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC(C)(C)c1c2oc3ccccc3c2cc2c1oc1ccc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3)cc12.
What is the InChIKey of 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is QVVBJBZJIULPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3O2/c1-49(2,3)43-44-39(37-22-10-11-23-41(37)53-44)29-40-38-28-35(24-25-42(38)54-45(40)43)33-19-12-18-32(26-33)34-20-13-21-36(27-34)48-51-46(30-14-6-4-7-15-30)50-47(52-48)31-16-8-5-9-17-31/h4-29H,1-3H3.
What are the key properties of 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 697.84 g/mol, XLogP of 13.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(12-tert-butyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 146431769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).