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

C85H58N6 — CID 140704973

IUPAC2-(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
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c([N+]#[C-])c4)cc32)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C85H58N6/c1-83(2,3)61-31-37-79-69(47-61)67-41-53(51-19-11-9-12-20-51)29-35-77(67)90(79)81-59(49-86)39-57(45-75(81)88-7)55-27-33-65-63-23-15-17-25-71(63)85(73(65)43-55)72-26-18-16-24-64(72)66-34-28-56(44-74(66)85)58-40-60(50-87)82(76(46-58)89-8)91-78-36-30-54(52-21-13-10-14-22-52)42-68(78)70-48-62(84(4,5)6)32-38-80(70)91/h9-48H,1-6H3
InChIKeyJHYJARFYIBDNBU-UHFFFAOYSA-N
MW1163.44 g/mol
LogP22.33
Rot. Bonds6

About 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

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 (PubChem CID 140704973) has the molecular formula C85H58N6 and a molecular weight of 1163.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID140704973
Molecular FormulaC85H58N6
Molecular Weight1163.44 g/mol
Exact Mass1162.47
IUPAC Name2-(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
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c([N+]#[C-])c4)cc32)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C85H58N6/c1-83(2,3)61-31-37-79-69(47-61)67-41-53(51-19-11-9-12-20-51)29-35-77(67)90(79)81-59(49-86)39-57(45-75(81)88-7)55-27-33-65-63-23-15-17-25-71(63)85(73(65)43-55)72-26-18-16-24-64(72)66-34-28-56(44-74(66)85)58-40-60(50-87)82(76(46-58)89-8)91-78-36-30-54(52-21-13-10-14-22-52)42-68(78)70-48-62(84(4,5)6)32-38-80(70)91/h9-48H,1-6H3
InChIKeyJHYJARFYIBDNBU-UHFFFAOYSA-N
XLogP22.33
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001163.44
LogP ≤ 522.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
4-(3,6-ditert-butylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140705058
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 118927648
3-carbazol-9-yl-5-isocyano-2,4-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 170670776
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
5-tert-butyl-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140704996
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
2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170665109
5-isocyano-2,4-bis[3-methyl-6-(4-methylphenyl)carbazol-9-yl]-3-phenylbenzonitrile
CID 170670810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4cc(C#N)c(-n5c6ccc(-c7ccccc7)cc6c6cc(C(C)(C)C)ccc65)c([N+]#[C-])c4)cc32)cc(C#N)c1-n1c2ccc(-c3ccccc3)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 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?
The InChIKey is JHYJARFYIBDNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H58N6/c1-83(2,3)61-31-37-79-69(47-61)67-41-53(51-19-11-9-12-20-51)29-35-77(67)90(79)81-59(49-86)39-57(45-75(81)88-7)55-27-33-65-63-23-15-17-25-71(63)85(73(65)43-55)72-26-18-16-24-64(72)66-34-28-56(44-74(66)85)58-40-60(50-87)82(76(46-58)89-8)91-78-36-30-54(52-21-13-10-14-22-52)42-68(78)70-48-62(84(4,5)6)32-38-80(70)91/h9-48H,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1163.44 g/mol, XLogP of 22.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140704973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).