2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile

C86H56N6 — CID 121328601

IUPAC2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4n(-c4cc(C#N)c(-n5c6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)cc4C#N)c3cc21
InChIInChI=1S/C86H56N6/c1-85(2)71-27-15-11-23-59(71)65-45-69-67-39-51(53-31-35-63-61-25-13-17-29-75(61)89(81(63)41-53)57-19-7-5-8-20-57)33-37-77(67)91(83(69)47-73(65)85)79-43-56(50-88)80(44-55(79)49-87)92-78-38-34-52(40-68(78)70-46-66-60-24-12-16-28-72(60)86(3,4)74(66)48-84(70)92)54-32-36-64-62-26-14-18-30-76(62)90(82(64)42-54)58-21-9-6-10-22-58/h5-48H,1-4H3
InChIKeyNZCCEEPFQUTNDZ-UHFFFAOYSA-N
MW1173.44 g/mol
LogP21.76
Rot. Bonds6

About 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile

2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile (PubChem CID 121328601) has the molecular formula C86H56N6 and a molecular weight of 1173.44 g/mol. Its IUPAC name is 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
PubChem CID121328601
Molecular FormulaC86H56N6
Molecular Weight1173.44 g/mol
Exact Mass1172.46
IUPAC Name2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4n(-c4cc(C#N)c(-n5c6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)cc4C#N)c3cc21
InChIInChI=1S/C86H56N6/c1-85(2)71-27-15-11-23-59(71)65-45-69-67-39-51(53-31-35-63-61-25-13-17-29-75(61)89(81(63)41-53)57-19-7-5-8-20-57)33-37-77(67)91(83(69)47-73(65)85)79-43-56(50-88)80(44-55(79)49-87)92-78-38-34-52(40-68(78)70-46-66-60-24-12-16-28-72(60)86(3,4)74(66)48-84(70)92)54-32-36-64-62-26-14-18-30-76(62)90(82(64)42-54)58-21-9-6-10-22-58/h5-48H,1-4H3
InChIKeyNZCCEEPFQUTNDZ-UHFFFAOYSA-N
XLogP21.76
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.44
LogP ≤ 521.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
7,7-dimethyl-2,5-bis(9-phenylcarbazol-3-yl)indeno[2,1-b]carbazole
CID 89472025
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328701
5-(4,6-diphenylpyrimidin-2-yl)-7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 90226957
5-[3,5-bis(9-phenylcarbazol-3-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 146534738
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole;3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159306197
2-carbazol-9-yl-7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazole;7,7-dimethyl-2-[4-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 159588417
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 129300004
5-(3-carbazol-9-ylphenyl)-7,7-dimethyl-2-phenylindeno[2,1-b]carbazole
CID 121287104
2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462041
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;7,7-dimethyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indeno[2,1-b]carbazole;11-phenyl-12-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 160662276

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile (CID 121328601) is 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc4n(-c4cc(C#N)c(-n5c6ccc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)cc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)cc4C#N)c3cc21.
What is the InChIKey of 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile?
The InChIKey is NZCCEEPFQUTNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56N6/c1-85(2)71-27-15-11-23-59(71)65-45-69-67-39-51(53-31-35-63-61-25-13-17-29-75(61)89(81(63)41-53)57-19-7-5-8-20-57)33-37-77(67)91(83(69)47-73(65)85)79-43-56(50-88)80(44-55(79)49-87)92-78-38-34-52(40-68(78)70-46-66-60-24-12-16-28-72(60)86(3,4)74(66)48-84(70)92)54-32-36-64-62-26-14-18-30-76(62)90(82(64)42-54)58-21-9-6-10-22-58/h5-48H,1-4H3.
What are the key properties of 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile?
2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile has a molecular weight of 1173.44 g/mol, XLogP of 21.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).