2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C64H48N6 — CID 122552306

IUPAC2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1cccc2c3cccc(C)c3n(-c3c(C#N)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c3C#N)c12
InChIInChI=1S/C64H48N6/c1-35-17-9-25-43-44-26-10-18-36(2)54(44)67(53(35)43)61-51(33-65)62(68-55-37(3)19-11-27-45(55)46-28-12-20-38(4)56(46)68)64(70-59-41(7)23-15-31-49(59)50-32-16-24-42(8)60(50)70)63(52(61)34-66)69-57-39(5)21-13-29-47(57)48-30-14-22-40(6)58(48)69/h9-32H,1-8H3
InChIKeyMEPZSMBFFWRQRE-UHFFFAOYSA-N
MW901.13 g/mol
LogP16.29
Rot. Bonds4

About 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile

2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 122552306) has the molecular formula C64H48N6 and a molecular weight of 901.13 g/mol. Its IUPAC name is 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID122552306
Molecular FormulaC64H48N6
Molecular Weight901.13 g/mol
Exact Mass900.39
IUPAC Name2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCc1cccc2c3cccc(C)c3n(-c3c(C#N)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c3C#N)c12
InChIInChI=1S/C64H48N6/c1-35-17-9-25-43-44-26-10-18-36(2)54(44)67(53(35)43)61-51(33-65)62(68-55-37(3)19-11-27-45(55)46-28-12-20-38(4)56(46)68)64(70-59-41(7)23-15-31-49(59)50-32-16-24-42(8)60(50)70)63(52(61)34-66)69-57-39(5)21-13-29-47(57)48-30-14-22-40(6)58(48)69/h9-32H,1-8H3
InChIKeyMEPZSMBFFWRQRE-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 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 122552306) is 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is Cc1cccc2c3cccc(C)c3n(-c3c(C#N)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c(-n4c5c(C)cccc5c5cccc(C)c54)c3C#N)c12.
What is the InChIKey of 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is MEPZSMBFFWRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N6/c1-35-17-9-25-43-44-26-10-18-36(2)54(44)67(53(35)43)61-51(33-65)62(68-55-37(3)19-11-27-45(55)46-28-12-20-38(4)56(46)68)64(70-59-41(7)23-15-31-49(59)50-32-16-24-42(8)60(50)70)63(52(61)34-66)69-57-39(5)21-13-29-47(57)48-30-14-22-40(6)58(48)69/h9-32H,1-8H3.
What are the key properties of 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-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 2,4,5,6-tetrakis(1,8-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122552306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).