2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile

C74H42F6N6O3 — CID 137369029

IUPAC2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)nc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C74H42F6N6O3/c75-73(76,77)47-31-33-55-52(41-47)53-42-48(74(78,79)80)32-34-56(53)86(55)72-70(45-29-36-67-61(39-45)84(50-18-6-2-7-19-50)58-23-11-14-26-64(58)88-67)54(43-81)69(44-28-35-66-60(38-44)83(49-16-4-1-5-17-49)57-22-10-13-25-63(57)87-66)71(82-72)46-30-37-68-62(40-46)85(51-20-8-3-9-21-51)59-24-12-15-27-65(59)89-68/h1-42H
InChIKeyRENWDDDOCRRGQW-UHFFFAOYSA-N
MW1177.18 g/mol
LogP21.82
Rot. Bonds7

About 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile

2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile (PubChem CID 137369029) has the molecular formula C74H42F6N6O3 and a molecular weight of 1177.18 g/mol. Its IUPAC name is 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile
PubChem CID137369029
Molecular FormulaC74H42F6N6O3
Molecular Weight1177.18 g/mol
Exact Mass1176.32
IUPAC Name2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)nc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2
InChIInChI=1S/C74H42F6N6O3/c75-73(76,77)47-31-33-55-52(41-47)53-42-48(74(78,79)80)32-34-56(53)86(55)72-70(45-29-36-67-61(39-45)84(50-18-6-2-7-19-50)58-23-11-14-26-64(58)88-67)54(43-81)69(44-28-35-66-60(38-44)83(49-16-4-1-5-17-49)57-22-10-13-25-63(57)87-66)71(82-72)46-30-37-68-62(40-46)85(51-20-8-3-9-21-51)59-24-12-15-27-65(59)89-68/h1-42H
InChIKeyRENWDDDOCRRGQW-UHFFFAOYSA-N
XLogP21.82
TPSA79.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.18
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile (CID 137369029) is 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile is N#Cc1c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)c(-c2ccc3c(c2)N(c2ccccc2)c2ccccc2O3)nc(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccc2c(c1)N(c1ccccc1)c1ccccc1O2.
What is the InChIKey of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile?
The InChIKey is RENWDDDOCRRGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42F6N6O3/c75-73(76,77)47-31-33-55-52(41-47)53-42-48(74(78,79)80)32-34-56(53)86(55)72-70(45-29-36-67-61(39-45)84(50-18-6-2-7-19-50)58-23-11-14-26-64(58)88-67)54(43-81)69(44-28-35-66-60(38-44)83(49-16-4-1-5-17-49)57-22-10-13-25-63(57)87-66)71(82-72)46-30-37-68-62(40-46)85(51-20-8-3-9-21-51)59-24-12-15-27-65(59)89-68/h1-42H.
What are the key properties of 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile?
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile has a molecular weight of 1177.18 g/mol, XLogP of 21.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,5,6-tris(10-phenylphenoxazin-2-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 137369029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).