2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine

C48H31N3O — CID 170722402

IUPAC2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)nc(C34c5ccccc5CC(c5ccccc53)c3ccccc34)n2)cc1
InChIInChI=1S/C48H31N3O/c1-3-15-30(16-4-1)33-22-13-23-36-37-24-14-25-38(44(37)52-43(33)36)46-49-45(31-17-5-2-6-18-31)50-47(51-46)48-40-26-10-7-19-32(40)29-39(34-20-8-11-27-41(34)48)35-21-9-12-28-42(35)48/h1-28,39H,29H2
InChIKeySMSKAOBHWYYXBQ-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.16
Rot. Bonds4

About 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine

2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 170722402) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
PubChem CID170722402
Molecular FormulaC48H31N3O
Molecular Weight665.80 g/mol
Exact Mass665.25
IUPAC Name2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)nc(C34c5ccccc5CC(c5ccccc53)c3ccccc34)n2)cc1
InChIInChI=1S/C48H31N3O/c1-3-15-30(16-4-1)33-22-13-23-36-37-24-14-25-38(44(37)52-43(33)36)46-49-45(31-17-5-2-6-18-31)50-47(51-46)48-40-26-10-7-19-32(40)29-39(34-20-8-11-27-41(34)48)35-21-9-12-28-42(35)48/h1-28,39H,29H2
InChIKeySMSKAOBHWYYXBQ-UHFFFAOYSA-N
XLogP11.16
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 174262887
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
2-[6-(5,15-diphenylspiro[tricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-2,9'-xanthene]-9-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 123477866
2,4-diphenyl-6-[6-[3-(3-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 171414948
2-chloro-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138505665
2-phenyl-4,6-bis[3-(6-phenyldibenzofuran-4-yl)phenyl]-1,3,5-triazine
CID 139549183
2-[6-(2,6-diphenylphenyl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163625706
2-dibenzofuran-4-yl-4-phenyl-6-[9-(3-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821314
2-naphthalen-1-yl-4-phenyl-6-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-1,3,5-triazine
CID 170722250
2-(6-naphthalen-1-yldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953235
2-(1,6-diphenyldibenzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 164838475
2-dibenzofuran-1-yl-4-phenyl-6-(1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaenyl)-1,3,5-triazine
CID 170722266

Frequently Asked Questions

What is the IUPAC name of 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The IUPAC name of 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (CID 170722402) is 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)nc(C34c5ccccc5CC(c5ccccc53)c3ccccc34)n2)cc1.
What is the InChIKey of 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The InChIKey is SMSKAOBHWYYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-3-15-30(16-4-1)33-22-13-23-36-37-24-14-25-38(44(37)52-43(33)36)46-49-45(31-17-5-2-6-18-31)50-47(51-46)48-40-26-10-7-19-32(40)29-39(34-20-8-11-27-41(34)48)35-21-9-12-28-42(35)48/h1-28,39H,29H2.
What are the key properties of 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 665.80 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentacyclo[7.6.6.02,7.010,15.016,21]henicosa-2,4,6,10,12,14,16,18,20-nonaenyl)-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 170722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).