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

C51H31N3O2 — CID 146431469

IUPAC2-[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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cccc7c6oc6cc8oc9ccccc9c8cc67)c5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3O2/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)50-52-49(34-14-5-2-6-15-34)53-51(54-50)39-19-10-17-37(29-39)36-16-9-18-38(28-36)40-21-11-22-42-44-30-43-41-20-7-8-23-45(41)55-46(43)31-47(44)56-48(40)42/h1-31H
InChIKeyKDVPKYVMSMUACA-UHFFFAOYSA-N
MW717.83 g/mol
LogP13.67
Rot. Bonds6

About 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

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 (PubChem CID 146431469) has the molecular formula C51H31N3O2 and a molecular weight of 717.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146431469
Molecular FormulaC51H31N3O2
Molecular Weight717.83 g/mol
Exact Mass717.24
IUPAC Name2-[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
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cccc7c6oc6cc8oc9ccccc9c8cc67)c5)c4)n3)cc2)cc1
InChIInChI=1S/C51H31N3O2/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)50-52-49(34-14-5-2-6-15-34)53-51(54-50)39-19-10-17-37(29-39)36-16-9-18-38(28-36)40-21-11-22-42-44-30-43-41-20-7-8-23-45(41)55-46(43)31-47(44)56-48(40)42/h1-31H
InChIKeyKDVPKYVMSMUACA-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-[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 with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-[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]-6-phenyl-1,3,5-triazine
CID 146431709
2-dibenzofuran-3-yl-4-[3-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850264
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
2-(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850178
2-dibenzofuran-4-yl-4-[3-(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-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723720
2-[7-[4-(4-dibenzofuran-4-ylphenyl)phenyl]dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 166009476
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
2-(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-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164723679
2-[8-(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)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 146431714
2-(4-dibenzofuran-3-ylphenyl)-4-(2-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-(4-dibenzofuran-4-ylphenyl)-4-(2-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 167548643

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6cccc7c6oc6cc8oc9ccccc9c8cc67)c5)c4)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is KDVPKYVMSMUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-3-12-32(13-4-1)33-24-26-35(27-25-33)50-52-49(34-14-5-2-6-15-34)53-51(54-50)39-19-10-17-37(29-39)36-16-9-18-38(28-36)40-21-11-22-42-44-30-43-41-20-7-8-23-45(41)55-46(43)31-47(44)56-48(40)42/h1-31H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 146431469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).