1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile

C48H34N6O — CID 122607642

IUPAC1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile
SMILESCC1(C)OC(C)(C)c2c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(C#N)c21
InChIInChI=1S/C48H34N6O/c1-47(2)43-37(25-49)45(53-39-17-15-31(29-11-7-5-8-12-29)23-35(39)33-19-21-51-27-41(33)53)46(38(26-50)44(43)48(3,4)55-47)54-40-18-16-32(30-13-9-6-10-14-30)24-36(40)34-20-22-52-28-42(34)54/h5-24,27-28H,1-4H3
InChIKeyLCEMHJBAYPJORC-UHFFFAOYSA-N
MW710.84 g/mol
LogP11.25
Rot. Bonds4

About 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile

1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile (PubChem CID 122607642) has the molecular formula C48H34N6O and a molecular weight of 710.84 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile
PubChem CID122607642
Molecular FormulaC48H34N6O
Molecular Weight710.84 g/mol
Exact Mass710.28
IUPAC Name1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile
SMILESCC1(C)OC(C)(C)c2c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(C#N)c21
InChIInChI=1S/C48H34N6O/c1-47(2)43-37(25-49)45(53-39-17-15-31(29-11-7-5-8-12-29)23-35(39)33-19-21-51-27-41(33)53)46(38(26-50)44(43)48(3,4)55-47)54-40-18-16-32(30-13-9-6-10-14-30)24-36(40)34-20-22-52-28-42(34)54/h5-24,27-28H,1-4H3
InChIKeyLCEMHJBAYPJORC-UHFFFAOYSA-N
XLogP11.25
TPSA92.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]pyrido[3,4-b]indole
CID 90336623
9-(3-phenylphenyl)-6-[4-[9-(3-phenylphenyl)carbazol-3-yl]phenyl]pyrido[3,4-b]indole
CID 146187368
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-(2-pyrido[4,3-b]indol-5-ylphenyl)benzonitrile
CID 139507191
6-[4-(9-phenylcarbazol-3-yl)phenyl]-9-(4-phenylphenyl)pyrido[3,4-b]indole
CID 90336700
2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
5-phenyl-8-[9-(3-phenylphenyl)pyrido[3,4-b]indol-6-yl]pyrido[4,3-b]indole
CID 90336649
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-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
7-(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5,6-tricarbonitrile
CID 122609811

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile?
The IUPAC name of 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile (CID 122607642) is 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile.
What is the SMILES notation for 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile?
The canonical SMILES for 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile is CC1(C)OC(C)(C)c2c(C#N)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(-n3c4ccc(-c5ccccc5)cc4c4ccncc43)c(C#N)c21.
What is the InChIKey of 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile?
The InChIKey is LCEMHJBAYPJORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O/c1-47(2)43-37(25-49)45(53-39-17-15-31(29-11-7-5-8-12-29)23-35(39)33-19-21-51-27-41(33)53)46(38(26-50)44(43)48(3,4)55-47)54-40-18-16-32(30-13-9-6-10-14-30)24-36(40)34-20-22-52-28-42(34)54/h5-24,27-28H,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile?
1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile has a molecular weight of 710.84 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile is sourced from PubChem (CID 122607642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).