2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

C45H26BN3O3 — CID 163888577

IUPAC2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c34)n2)cc1
InChIInChI=1S/C45H26BN3O3/c1-3-13-27(14-4-1)43-47-44(28-15-5-2-6-16-28)49-45(48-43)32-19-11-18-31-40-30(17-12-24-37(40)52-42(31)32)29-25-38-41-39(26-29)51-36-23-10-8-21-34(36)46(41)33-20-7-9-22-35(33)50-38/h1-26H
InChIKeyPZOQCKOLHQXLJC-UHFFFAOYSA-N
MW667.53 g/mol
LogP9.17
Rot. Bonds4

About 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine

2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163888577) has the molecular formula C45H26BN3O3 and a molecular weight of 667.53 g/mol. Its IUPAC name is 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163888577
Molecular FormulaC45H26BN3O3
Molecular Weight667.53 g/mol
Exact Mass667.21
IUPAC Name2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c34)n2)cc1
InChIInChI=1S/C45H26BN3O3/c1-3-13-27(14-4-1)43-47-44(28-15-5-2-6-16-28)49-45(48-43)32-19-11-18-31-40-30(17-12-24-37(40)52-42(31)32)29-25-38-41-39(26-29)51-36-23-10-8-21-34(36)46(41)33-20-7-9-22-35(33)50-38/h1-26H
InChIKeyPZOQCKOLHQXLJC-UHFFFAOYSA-N
XLogP9.17
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.53
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[3-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 153293342
2-[8-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-9H-fluoren-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 159756891
2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-[4-[8-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158315873
2-dibenzofuran-3-yl-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 166952205
2-[6-(2,4-diphenylphenyl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808431
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
2-phenyl-4-(4-phenyldibenzofuran-1-yl)-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 155477197
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-[6-(2,4-diphenylphenyl)dibenzofuran-1-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164808464
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
2-(4-phenylphenyl)-4-[6-(3-phenylphenyl)dibenzofuran-1-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164808572

Frequently Asked Questions

What is the IUPAC name of 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine (CID 163888577) is 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3cccc(-c5cc6c7c(c5)Oc5ccccc5B7c5ccccc5O6)c34)n2)cc1.
What is the InChIKey of 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is PZOQCKOLHQXLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26BN3O3/c1-3-13-27(14-4-1)43-47-44(28-15-5-2-6-16-28)49-45(48-43)32-19-11-18-31-40-30(17-12-24-37(40)52-42(31)32)29-25-38-41-39(26-29)51-36-23-10-8-21-34(36)46(41)33-20-7-9-22-35(33)50-38/h1-26H.
What are the key properties of 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine?
2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 667.53 g/mol, XLogP of 9.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163888577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).