2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C84H84N6 — CID 146342976

IUPAC2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-c2ccncc2)c1-n1c2ccc(C(C)C)cc2c2cc(C(C)C)ccc21
InChIInChI=1S/C84H84N6/c1-46(2)55-17-25-72-63(37-55)64-38-56(47(3)4)18-26-73(64)87(72)81-71(45-85)82(88-74-27-19-57(48(5)6)39-65(74)66-40-58(49(7)8)20-28-75(66)88)84(90-78-31-23-61(52(13)14)43-69(78)70-44-62(53(15)16)24-32-79(70)90)80(54-33-35-86-36-34-54)83(81)89-76-29-21-59(50(9)10)41-67(76)68-42-60(51(11)12)22-30-77(68)89/h17-44,46-53H,1-16H3
InChIKeyUGVAJSVFTCMQRB-UHFFFAOYSA-N
MW1177.64 g/mol
LogP24.00
Rot. Bonds13

About 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 146342976) has the molecular formula C84H84N6 and a molecular weight of 1177.64 g/mol. Its IUPAC name is 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID146342976
Molecular FormulaC84H84N6
Molecular Weight1177.64 g/mol
Exact Mass1176.68
IUPAC Name2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-c2ccncc2)c1-n1c2ccc(C(C)C)cc2c2cc(C(C)C)ccc21
InChIInChI=1S/C84H84N6/c1-46(2)55-17-25-72-63(37-55)64-38-56(47(3)4)18-26-73(64)87(72)81-71(45-85)82(88-74-27-19-57(48(5)6)39-65(74)66-40-58(49(7)8)20-28-75(66)88)84(90-78-31-23-61(52(13)14)43-69(78)70-44-62(53(15)16)24-32-79(70)90)80(54-33-35-86-36-34-54)83(81)89-76-29-21-59(50(9)10)41-67(76)68-42-60(51(11)12)22-30-77(68)89/h17-44,46-53H,1-16H3
InChIKeyUGVAJSVFTCMQRB-UHFFFAOYSA-N
XLogP24.00
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.64
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 146342976) is 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is CC(C)c1ccc2c(c1)c1cc(C(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-n2c3ccc(C(C)C)cc3c3cc(C(C)C)ccc32)c(-c2ccncc2)c1-n1c2ccc(C(C)C)cc2c2cc(C(C)C)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is UGVAJSVFTCMQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H84N6/c1-46(2)55-17-25-72-63(37-55)64-38-56(47(3)4)18-26-73(64)87(72)81-71(45-85)82(88-74-27-19-57(48(5)6)39-65(74)66-40-58(49(7)8)20-28-75(66)88)84(90-78-31-23-61(52(13)14)43-69(78)70-44-62(53(15)16)24-32-79(70)90)80(54-33-35-86-36-34-54)83(81)89-76-29-21-59(50(9)10)41-67(76)68-42-60(51(11)12)22-30-77(68)89/h17-44,46-53H,1-16H3.
What are the key properties of 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 1177.64 g/mol, XLogP of 24.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis[3,6-di(propan-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 146342976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).