2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

C42H29F2N3 — CID 135247150

IUPAC2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESFC1(F)C2=C(CCC(c3ccc4c(ccc5ccccc54)c3)=C2)c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc21
InChIInChI=1S/C42H29F2N3/c43-42(44)37-24-30(29-17-20-34-31(23-29)16-15-26-9-7-8-14-33(26)34)18-21-35(37)36-22-19-32(25-38(36)42)41-46-39(27-10-3-1-4-11-27)45-40(47-41)28-12-5-2-6-13-28/h1-17,19-20,22-25,39H,18,21H2,(H,45,46,47)
InChIKeyKXRZZQSXGDFXBC-UHFFFAOYSA-N
MW613.71 g/mol
LogP10.22
Rot. Bonds4

About 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine

2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 135247150) has the molecular formula C42H29F2N3 and a molecular weight of 613.71 g/mol. Its IUPAC name is 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID135247150
Molecular FormulaC42H29F2N3
Molecular Weight613.71 g/mol
Exact Mass613.23
IUPAC Name2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESFC1(F)C2=C(CCC(c3ccc4c(ccc5ccccc54)c3)=C2)c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc21
InChIInChI=1S/C42H29F2N3/c43-42(44)37-24-30(29-17-20-34-31(23-29)16-15-26-9-7-8-14-33(26)34)18-21-35(37)36-22-19-32(25-38(36)42)41-46-39(27-10-3-1-4-11-27)45-40(47-41)28-12-5-2-6-13-28/h1-17,19-20,22-25,39H,18,21H2,(H,45,46,47)
InChIKeyKXRZZQSXGDFXBC-UHFFFAOYSA-N
XLogP10.22
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 135247150) is 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is FC1(F)C2=C(CCC(c3ccc4c(ccc5ccccc54)c3)=C2)c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc21.
What is the InChIKey of 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is KXRZZQSXGDFXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F2N3/c43-42(44)37-24-30(29-17-20-34-31(23-29)16-15-26-9-7-8-14-33(26)34)18-21-35(37)36-22-19-32(25-38(36)42)41-46-39(27-10-3-1-4-11-27)45-40(47-41)28-12-5-2-6-13-28/h1-17,19-20,22-25,39H,18,21H2,(H,45,46,47).
What are the key properties of 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine?
2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 613.71 g/mol, XLogP of 10.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-difluoro-7-phenanthren-2-yl-5,6-dihydrofluoren-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 135247150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).