5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C85H62N6 — CID 155030617

IUPAC5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESC/C=C\C(=C/C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c(C#N)c4)cc32)cc1C#N
InChIInChI=1S/C85H62N6/c1-9-18-51(10-2)53-27-33-77-69(41-53)71-45-63(83(3,4)5)29-35-79(71)90(77)81-59(47-86)37-57(38-60(81)48-87)55-25-31-67-65-21-14-16-23-73(65)85(75(67)43-55)74-24-17-15-22-66(74)68-32-26-56(44-76(68)85)58-39-61(49-88)82(62(40-58)50-89)91-78-34-28-54(52-19-12-11-13-20-52)42-70(78)72-46-64(84(6,7)8)30-36-80(72)91/h9-46H,1-8H3/b18-9-,51-10+
InChIKeyXEYGRLJGOXUNIM-BZYJIEMUSA-N
MW1167.47 g/mol
LogP21.29
Rot. Bonds7

About 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile

5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 155030617) has the molecular formula C85H62N6 and a molecular weight of 1167.47 g/mol. Its IUPAC name is 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID155030617
Molecular FormulaC85H62N6
Molecular Weight1167.47 g/mol
Exact Mass1166.50
IUPAC Name5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESC/C=C\C(=C/C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c(C#N)c4)cc32)cc1C#N
InChIInChI=1S/C85H62N6/c1-9-18-51(10-2)53-27-33-77-69(41-53)71-45-63(83(3,4)5)29-35-79(71)90(77)81-59(47-86)37-57(38-60(81)48-87)55-25-31-67-65-21-14-16-23-73(65)85(75(67)43-55)74-24-17-15-22-66(74)68-32-26-56(44-76(68)85)58-39-61(49-88)82(62(40-58)50-89)91-78-34-28-54(52-19-12-11-13-20-52)42-70(78)72-46-64(84(6,7)8)30-36-80(72)91/h9-46H,1-8H3/b18-9-,51-10+
InChIKeyXEYGRLJGOXUNIM-BZYJIEMUSA-N
XLogP21.29
TPSA105.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.47
LogP ≤ 521.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-[2'-[4-(3-tert-butyl-6-phenylcarbazol-9-yl)-3-cyano-5-isocyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-3-isocyanobenzonitrile
CID 140704973
4-(3,6-diphenylcarbazol-9-yl)-2',7'-diphenyl-9,9'-spirobi[fluorene]-1,3-dicarbonitrile
CID 118920567
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 129136328
N-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-2',7'-diphenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 90294612
3-[9-[9-[4-[4-[3,6-bis[9-[9-(4-tert-butylphenyl)-6-phenylcarbazol-3-yl]fluoren-9-yl]carbazol-9-yl]phenyl]phenyl]-6-[9-[9-(4-tert-butylphenyl)-6-phenylcarbazol-3-yl]fluoren-9-yl]carbazol-3-yl]fluoren-9-yl]-9-(4-tert-butylphenyl)-6-phenylcarbazole
CID 59561645
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
CID 139507170
2-(2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153287761

Frequently Asked Questions

What is the IUPAC name of 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 155030617) is 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile is C/C=C\C(=C/C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c(C#N)c4)cc32)cc1C#N.
What is the InChIKey of 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is XEYGRLJGOXUNIM-BZYJIEMUSA-N. The full InChI is InChI=1S/C85H62N6/c1-9-18-51(10-2)53-27-33-77-69(41-53)71-45-63(83(3,4)5)29-35-79(71)90(77)81-59(47-86)37-57(38-60(81)48-87)55-25-31-67-65-21-14-16-23-73(65)85(75(67)43-55)74-24-17-15-22-66(74)68-32-26-56(44-76(68)85)58-39-61(49-88)82(62(40-58)50-89)91-78-34-28-54(52-19-12-11-13-20-52)42-70(78)72-46-64(84(6,7)8)30-36-80(72)91/h9-46H,1-8H3/b18-9-,51-10+.
What are the key properties of 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1167.47 g/mol, XLogP of 21.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2'-[4-[3-tert-butyl-6-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-9-yl]-3,5-dicyanophenyl]-9,9'-spirobi[fluorene]-2-yl]-2-(3-tert-butyl-6-phenylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 155030617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).