4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile

C81H51F2N7 — CID 154959952

IUPAC4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(N2c3ccc(-c4cccc(-c5ccccc5)n4)cc3C3C=C(c4cccc(-c5ccccc5)n4)C=CC32)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C81H51F2N7/c82-61-41-59(42-62(83)48-61)63-49-81(90-78-39-35-57(74-31-15-27-70(87-74)53-21-9-3-10-22-53)45-66(78)67-46-58(36-40-79(67)90)75-32-16-28-71(88-75)54-23-11-4-12-24-54)80(47-60(63)50-84)89-76-37-33-55(72-29-13-25-68(85-72)51-17-5-1-6-18-51)43-64(76)65-44-56(34-38-77(65)89)73-30-14-26-69(86-73)52-19-7-2-8-20-52/h1-49,66,78H
InChIKeyKPFWLESBTONQAZ-UHFFFAOYSA-N
MW1160.34 g/mol
LogP20.11
Rot. Bonds11

About 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile

4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile (PubChem CID 154959952) has the molecular formula C81H51F2N7 and a molecular weight of 1160.34 g/mol. Its IUPAC name is 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile
PubChem CID154959952
Molecular FormulaC81H51F2N7
Molecular Weight1160.34 g/mol
Exact Mass1159.42
IUPAC Name4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile
SMILESN#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(N2c3ccc(-c4cccc(-c5ccccc5)n4)cc3C3C=C(c4cccc(-c5ccccc5)n4)C=CC32)cc1-c1cc(F)cc(F)c1
InChIInChI=1S/C81H51F2N7/c82-61-41-59(42-62(83)48-61)63-49-81(90-78-39-35-57(74-31-15-27-70(87-74)53-21-9-3-10-22-53)45-66(78)67-46-58(36-40-79(67)90)75-32-16-28-71(88-75)54-23-11-4-12-24-54)80(47-60(63)50-84)89-76-37-33-55(72-29-13-25-68(85-72)51-17-5-1-6-18-51)43-64(76)65-44-56(34-38-77(65)89)73-30-14-26-69(86-73)52-19-7-2-8-20-52/h1-49,66,78H
InChIKeyKPFWLESBTONQAZ-UHFFFAOYSA-N
XLogP20.11
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.34
LogP ≤ 520.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile?
The IUPAC name of 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile (CID 154959952) is 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile.
What is the SMILES notation for 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile?
The canonical SMILES for 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile is N#Cc1cc(-n2c3ccc(-c4cccc(-c5ccccc5)n4)cc3c3cc(-c4cccc(-c5ccccc5)n4)ccc32)c(N2c3ccc(-c4cccc(-c5ccccc5)n4)cc3C3C=C(c4cccc(-c5ccccc5)n4)C=CC32)cc1-c1cc(F)cc(F)c1.
What is the InChIKey of 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile?
The InChIKey is KPFWLESBTONQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51F2N7/c82-61-41-59(42-62(83)48-61)63-49-81(90-78-39-35-57(74-31-15-27-70(87-74)53-21-9-3-10-22-53)45-66(78)67-46-58(36-40-79(67)90)75-32-16-28-71(88-75)54-23-11-4-12-24-54)80(47-60(63)50-84)89-76-37-33-55(72-29-13-25-68(85-72)51-17-5-1-6-18-51)43-64(76)65-44-56(34-38-77(65)89)73-30-14-26-69(86-73)52-19-7-2-8-20-52/h1-49,66,78H.
What are the key properties of 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile?
4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile has a molecular weight of 1160.34 g/mol, XLogP of 20.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(6-phenyl-2-pyridinyl)-4a,9a-dihydrocarbazol-9-yl]-5-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3,5-difluorophenyl)benzonitrile is sourced from PubChem (CID 154959952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).