2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile

C64H48N6 — CID 102104720

IUPAC2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C64H48N6/c1-35-9-17-53-43(25-35)44-26-36(2)10-18-54(44)67(53)61-51(33-65)63(69-57-21-13-39(5)29-47(57)48-30-40(6)14-22-58(48)69)64(70-59-23-15-41(7)31-49(59)50-32-42(8)16-24-60(50)70)52(34-66)62(61)68-55-19-11-37(3)27-45(55)46-28-38(4)12-20-56(46)68/h9-32H,1-8H3
InChIKeyAJKQJXQTTWNOSQ-UHFFFAOYSA-N
MW901.13 g/mol
LogP16.29
Rot. Bonds4

About 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile

2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile (PubChem CID 102104720) has the molecular formula C64H48N6 and a molecular weight of 901.13 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile
PubChem CID102104720
Molecular FormulaC64H48N6
Molecular Weight901.13 g/mol
Exact Mass900.39
IUPAC Name2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21
InChIInChI=1S/C64H48N6/c1-35-9-17-53-43(25-35)44-26-36(2)10-18-54(44)67(53)61-51(33-65)63(69-57-21-13-39(5)29-47(57)48-30-40(6)14-22-58(48)69)64(70-59-23-15-41(7)31-49(59)50-32-42(8)16-24-60(50)70)52(34-66)62(61)68-55-19-11-37(3)27-45(55)46-28-38(4)12-20-56(46)68/h9-32H,1-8H3
InChIKeyAJKQJXQTTWNOSQ-UHFFFAOYSA-N
XLogP16.29
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.13
LogP ≤ 516.29
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-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile (CID 102104720) is 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(C#N)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(C#N)c1-n1c2ccc(C)cc2c2cc(C)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
The InChIKey is AJKQJXQTTWNOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N6/c1-35-9-17-53-43(25-35)44-26-36(2)10-18-54(44)67(53)61-51(33-65)63(69-57-21-13-39(5)29-47(57)48-30-40(6)14-22-58(48)69)64(70-59-23-15-41(7)31-49(59)50-32-42(8)16-24-60(50)70)52(34-66)62(61)68-55-19-11-37(3)27-45(55)46-28-38(4)12-20-56(46)68/h9-32H,1-8H3.
What are the key properties of 2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile?
2,3,5,6-tetrakis(3,6-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile has a molecular weight of 901.13 g/mol, XLogP of 16.29, 4 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-dimethylcarbazol-9-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 102104720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).