2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

C45H27N3O2 — CID 146431417

IUPAC2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6oc7cc8oc9ccccc9c8cc7c56)c4)n3)c2)cc1
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-18-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-19-10-17-31(25-33)34-21-11-23-39-42(34)37-26-36-35-20-7-8-22-38(35)49-40(36)27-41(37)50-39/h1-27H
InChIKeyDVYHVPDRXXNTIB-UHFFFAOYSA-N
MW641.73 g/mol
LogP12.01
Rot. Bonds5

About 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine

2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 146431417) has the molecular formula C45H27N3O2 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID146431417
Molecular FormulaC45H27N3O2
Molecular Weight641.73 g/mol
Exact Mass641.21
IUPAC Name2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6oc7cc8oc9ccccc9c8cc7c56)c4)n3)c2)cc1
InChIInChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-18-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-19-10-17-31(25-33)34-21-11-23-39-42(34)37-26-36-35-20-7-8-22-38(35)49-40(36)27-41(37)50-39/h1-27H
InChIKeyDVYHVPDRXXNTIB-UHFFFAOYSA-N
XLogP12.01
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-[4-[4-[3-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4-[3-(8-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 170010934
2-(3-dibenzofuran-1-ylphenyl)-4-(3-dibenzofuran-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139304365
2-(3-dibenzofuran-1-ylphenyl)-4-[4-(3-dibenzofuran-1-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 139303458
2-[8-(3-dibenzofuran-1-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597252
2-[3-[3-(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-8-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146431469
2-dibenzofuran-2-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134199357
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425244
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139304436
2-dibenzofuran-2-yl-4-(8-phenyldibenzofuran-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837471
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-phenyl-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952469
2-[3-[3-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 134299618

Frequently Asked Questions

What is the IUPAC name of 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine (CID 146431417) is 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6oc7cc8oc9ccccc9c8cc7c56)c4)n3)c2)cc1.
What is the InChIKey of 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is DVYHVPDRXXNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-18-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-19-10-17-31(25-33)34-21-11-23-39-42(34)37-26-36-35-20-7-8-22-38(35)49-40(36)27-41(37)50-39/h1-27H.
What are the key properties of 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine?
2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 641.73 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-5-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146431417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).