2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C59H34F2N4 — CID 134271925

IUPAC2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESFC1(F)c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C59H34F2N4/c60-59(61)50-33-38(27-30-42(50)43-31-28-39(34-51(43)59)57-63-55(35-14-3-1-4-15-35)62-56(64-57)36-16-5-2-6-17-36)37-26-29-41-40-18-7-9-21-46(40)58(49(41)32-37)47-22-10-12-25-53(47)65-52-24-11-8-19-44(52)45-20-13-23-48(58)54(45)65/h1-34H
InChIKeyHQJJWWWVLUTBPA-UHFFFAOYSA-N
MW836.94 g/mol
LogP14.43
Rot. Bonds4

About 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 134271925) has the molecular formula C59H34F2N4 and a molecular weight of 836.94 g/mol. Its IUPAC name is 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

Compound Name2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
PubChem CID134271925
Molecular FormulaC59H34F2N4
Molecular Weight836.94 g/mol
Exact Mass836.28
IUPAC Name2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
SMILESFC1(F)c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C59H34F2N4/c60-59(61)50-33-38(27-30-42(50)43-31-28-39(34-51(43)59)57-63-55(35-14-3-1-4-15-35)62-56(64-57)36-16-5-2-6-17-36)37-26-29-41-40-18-7-9-21-46(40)58(49(41)32-37)47-22-10-12-25-53(47)65-52-24-11-8-19-44(52)45-20-13-23-48(58)54(45)65/h1-34H
InChIKeyHQJJWWWVLUTBPA-UHFFFAOYSA-N
XLogP14.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.94
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The IUPAC name of 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 134271925) is 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].
What is the SMILES notation for 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The canonical SMILES for 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is FC1(F)c2cc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-n4c5ccccc5c5cccc3c54)ccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
The InChIKey is HQJJWWWVLUTBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F2N4/c60-59(61)50-33-38(27-30-42(50)43-31-28-39(34-51(43)59)57-63-55(35-14-3-1-4-15-35)62-56(64-57)36-16-5-2-6-17-36)37-26-29-41-40-18-7-9-21-46(40)58(49(41)32-37)47-22-10-12-25-53(47)65-52-24-11-8-19-44(52)45-20-13-23-48(58)54(45)65/h1-34H.
What are the key properties of 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?
2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 836.94 g/mol, XLogP of 14.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-difluorofluoren-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 134271925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).