3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

C97H57F3N16 — CID 146393973

IUPAC3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)ncc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C97H57F3N16/c98-97(99,100)73-50-59(57-101)49-72(51-73)74-56-84(116-81-47-43-70(95-111-89(64-33-17-5-18-34-64)105-90(112-95)65-35-19-6-20-36-65)54-77(81)78-55-71(44-48-82(78)116)96-113-91(66-37-21-7-22-38-66)106-92(114-96)67-39-23-8-24-40-67)102-58-83(74)115-79-45-41-68(93-107-85(60-25-9-1-10-26-60)103-86(108-93)61-27-11-2-12-28-61)52-75(79)76-53-69(42-46-80(76)115)94-109-87(62-29-13-3-14-30-62)104-88(110-94)63-31-15-4-16-32-63/h1-56,58H
InChIKeyPWNBNJBNAJAKOJ-UHFFFAOYSA-N
MW1503.63 g/mol
LogP22.58
Rot. Bonds15

About 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile

3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 146393973) has the molecular formula C97H57F3N16 and a molecular weight of 1503.63 g/mol. Its IUPAC name is 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
PubChem CID146393973
Molecular FormulaC97H57F3N16
Molecular Weight1503.63 g/mol
Exact Mass1502.49
IUPAC Name3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)ncc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C97H57F3N16/c98-97(99,100)73-50-59(57-101)49-72(51-73)74-56-84(116-81-47-43-70(95-111-89(64-33-17-5-18-34-64)105-90(112-95)65-35-19-6-20-36-65)54-77(81)78-55-71(44-48-82(78)116)96-113-91(66-37-21-7-22-38-66)106-92(114-96)67-39-23-8-24-40-67)102-58-83(74)115-79-45-41-68(93-107-85(60-25-9-1-10-26-60)103-86(108-93)61-27-11-2-12-28-61)52-75(79)76-53-69(42-46-80(76)115)94-109-87(62-29-13-3-14-30-62)104-88(110-94)63-31-15-4-16-32-63/h1-56,58H
InChIKeyPWNBNJBNAJAKOJ-UHFFFAOYSA-N
XLogP22.58
TPSA201.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.63
LogP ≤ 522.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile (CID 146393973) is 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2cc(-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)ncc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is PWNBNJBNAJAKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H57F3N16/c98-97(99,100)73-50-59(57-101)49-72(51-73)74-56-84(116-81-47-43-70(95-111-89(64-33-17-5-18-34-64)105-90(112-95)65-35-19-6-20-36-65)54-77(81)78-55-71(44-48-82(78)116)96-113-91(66-37-21-7-22-38-66)106-92(114-96)67-39-23-8-24-40-67)102-58-83(74)115-79-45-41-68(93-107-85(60-25-9-1-10-26-60)103-86(108-93)61-27-11-2-12-28-61)52-75(79)76-53-69(42-46-80(76)115)94-109-87(62-29-13-3-14-30-62)104-88(110-94)63-31-15-4-16-32-63/h1-56,58H.
What are the key properties of 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile?
3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 1503.63 g/mol, XLogP of 22.58, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146393973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).