2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile

C79H56N6 — CID 163858394

IUPAC2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile
SMILESCCc1ccccc1N(C)c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc3c2-c2cnccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C79H56N6/c1-6-50-20-7-15-30-66(50)82(5)75-60(45-80)76(83-67-31-16-10-23-53(67)57-42-47(2)34-37-70(57)83)78(85-69-33-18-12-25-55(69)59-44-49(4)36-39-72(59)85)74(77(75)84-68-32-17-11-24-54(68)58-43-48(3)35-38-71(58)84)56-26-19-29-65-73(56)61-46-81-41-40-64(61)79(65)62-27-13-8-21-51(62)52-22-9-14-28-63(52)79/h7-44,46H,6H2,1-5H3
InChIKeyPAJIHNJHWKXSON-UHFFFAOYSA-N
MW1089.36 g/mol
LogP19.51
Rot. Bonds7

About 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile

2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile (PubChem CID 163858394) has the molecular formula C79H56N6 and a molecular weight of 1089.36 g/mol. Its IUPAC name is 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile.

Molecular Properties

Compound Name2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile
PubChem CID163858394
Molecular FormulaC79H56N6
Molecular Weight1089.36 g/mol
Exact Mass1088.46
IUPAC Name2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile
SMILESCCc1ccccc1N(C)c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc3c2-c2cnccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C)ccc21
InChIInChI=1S/C79H56N6/c1-6-50-20-7-15-30-66(50)82(5)75-60(45-80)76(83-67-31-16-10-23-53(67)57-42-47(2)34-37-70(57)83)78(85-69-33-18-12-25-55(69)59-44-49(4)36-39-72(59)85)74(77(75)84-68-32-17-11-24-54(68)58-43-48(3)35-38-71(58)84)56-26-19-29-65-73(56)61-46-81-41-40-64(61)79(65)62-27-13-8-21-51(62)52-22-9-14-28-63(52)79/h7-44,46H,6H2,1-5H3
InChIKeyPAJIHNJHWKXSON-UHFFFAOYSA-N
XLogP19.51
TPSA54.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.36
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-7'-ylbenzonitrile
CID 139507200
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
CID 139507170
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-1'-ylbenzonitrile
CID 139507209
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,9'-indeno[2,1-b]pyridine]-3'-ylbenzonitrile
CID 139507190
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-2'-ylbenzonitrile
CID 139507224
4-dibenzothiophen-1-yl-2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 139383067
2,3,4,6-tetrakis(3,6-dimethylcarbazol-9-yl)-5-pyridin-2-ylbenzonitrile
CID 156678705
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
2,6-di(carbazol-9-yl)-4-phenylpyridine-3,5-dicarbonitrile;2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile;2,4,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 159171275
2,3,5-tri(carbazol-9-yl)-4-(2-carbazol-9-ylphenyl)-6-(N-ethylanilino)benzonitrile
CID 139523736
2,6-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-3,5-bis(pyrido[3,4-b]indol-9-yl)benzonitrile
CID 146631490
3,5-bis(3,6-dimethylcarbazol-9-yl)-2,6-bis(3-fluorocarbazol-9-yl)-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile
CID 146631538

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile?
The IUPAC name of 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile (CID 163858394) is 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile.
What is the SMILES notation for 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile?
The canonical SMILES for 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile is CCc1ccccc1N(C)c1c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2cccc3c2-c2cnccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C)ccc21.
What is the InChIKey of 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile?
The InChIKey is PAJIHNJHWKXSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H56N6/c1-6-50-20-7-15-30-66(50)82(5)75-60(45-80)76(83-67-31-16-10-23-53(67)57-42-47(2)34-37-70(57)83)78(85-69-33-18-12-25-55(69)59-44-49(4)36-39-72(59)85)74(77(75)84-68-32-17-11-24-54(68)58-43-48(3)35-38-71(58)84)56-26-19-29-65-73(56)61-46-81-41-40-64(61)79(65)62-27-13-8-21-51(62)52-22-9-14-28-63(52)79/h7-44,46H,6H2,1-5H3.
What are the key properties of 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile?
2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile has a molecular weight of 1089.36 g/mol, XLogP of 19.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile is sourced from PubChem (CID 163858394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).