2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine

C43H30FN3O — CID 169290876

IUPAC2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C43H30FN3O/c1-42(2)35-20-12-11-19-33(35)36-31-17-9-10-18-32(31)38-34(37(36)42)25-26-43(48-38,29-21-23-30(44)24-22-29)41-46-39(27-13-5-3-6-14-27)45-40(47-41)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyVNHKDWBRPQTPBB-UHFFFAOYSA-N
MW623.73 g/mol
LogP10.15
Rot. Bonds4

About 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine

2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 169290876) has the molecular formula C43H30FN3O and a molecular weight of 623.73 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID169290876
Molecular FormulaC43H30FN3O
Molecular Weight623.73 g/mol
Exact Mass623.24
IUPAC Name2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C43H30FN3O/c1-42(2)35-20-12-11-19-33(35)36-31-17-9-10-18-32(31)38-34(37(36)42)25-26-43(48-38,29-21-23-30(44)24-22-29)41-46-39(27-13-5-3-6-14-27)45-40(47-41)28-15-7-4-8-16-28/h3-26H,1-2H3
InChIKeyVNHKDWBRPQTPBB-UHFFFAOYSA-N
XLogP10.15
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine (CID 169290876) is 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=C1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is VNHKDWBRPQTPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30FN3O/c1-42(2)35-20-12-11-19-33(35)36-31-17-9-10-18-32(31)38-34(37(36)42)25-26-43(48-38,29-21-23-30(44)24-22-29)41-46-39(27-13-5-3-6-14-27)45-40(47-41)28-15-7-4-8-16-28/h3-26H,1-2H3.
What are the key properties of 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine?
2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 623.73 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 169290876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).