5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C79H50N6O2 — CID 174290397

IUPAC5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESC#Cc1c(/C=C\C)oc2c1ccc1c3cc(C(C)(C)C)ccc3n(-c3c(-n4c5ccccc5c5ccccc54)c(C#N)c(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7oc6c54)c(C#N)c3-n3c4ccccc4c4ccccc43)c12
InChIInChI=1S/C79H50N6O2/c1-6-21-69-49(7-2)57-38-36-56-60-43-48(79(3,4)5)35-41-68(60)85(75(56)77(57)86-69)76-72(82-63-29-16-11-24-50(63)51-25-12-17-30-64(51)82)61(44-80)71(62(45-81)73(76)83-65-31-18-13-26-52(65)53-27-14-19-32-66(53)83)84-67-40-34-47(46-22-9-8-10-23-46)42-59(67)55-37-39-58-54-28-15-20-33-70(54)87-78(58)74(55)84/h2,6,8-43H,1,3-5H3/b21-6-
InChIKeyYPSMYYNFHPBPHB-MPUCSWFWSA-N
MW1115.31 g/mol
LogP20.44
Rot. Bonds6

About 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 174290397) has the molecular formula C79H50N6O2 and a molecular weight of 1115.31 g/mol. Its IUPAC name is 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
PubChem CID174290397
Molecular FormulaC79H50N6O2
Molecular Weight1115.31 g/mol
Exact Mass1114.40
IUPAC Name5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESC#Cc1c(/C=C\C)oc2c1ccc1c3cc(C(C)(C)C)ccc3n(-c3c(-n4c5ccccc5c5ccccc54)c(C#N)c(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7oc6c54)c(C#N)c3-n3c4ccccc4c4ccccc43)c12
InChIInChI=1S/C79H50N6O2/c1-6-21-69-49(7-2)57-38-36-56-60-43-48(79(3,4)5)35-41-68(60)85(75(56)77(57)86-69)76-72(82-63-29-16-11-24-50(63)51-25-12-17-30-64(51)82)61(44-80)71(62(45-81)73(76)83-65-31-18-13-26-52(65)53-27-14-19-32-66(53)83)84-67-40-34-47(46-22-9-8-10-23-46)42-59(67)55-37-39-58-54-28-15-20-33-70(54)87-78(58)74(55)84/h2,6,8-43H,1,3-5H3/b21-6-
InChIKeyYPSMYYNFHPBPHB-MPUCSWFWSA-N
XLogP20.44
TPSA93.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.31
LogP ≤ 520.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile with MolForge

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Related Compounds

2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282604
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
CID 139550395
2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 156680466
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
4-(12,18-dioxa-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 172519280
2,3,4-tris(3,6-diphenylcarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 146563392

Frequently Asked Questions

What is the IUPAC name of 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 174290397) is 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is C#Cc1c(/C=C\C)oc2c1ccc1c3cc(C(C)(C)C)ccc3n(-c3c(-n4c5ccccc5c5ccccc54)c(C#N)c(-n4c5ccc(-c6ccccc6)cc5c5ccc6c7ccccc7oc6c54)c(C#N)c3-n3c4ccccc4c4ccccc43)c12.
What is the InChIKey of 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is YPSMYYNFHPBPHB-MPUCSWFWSA-N. The full InChI is InChI=1S/C79H50N6O2/c1-6-21-69-49(7-2)57-38-36-56-60-43-48(79(3,4)5)35-41-68(60)85(75(56)77(57)86-69)76-72(82-63-29-16-11-24-50(63)51-25-12-17-30-64(51)82)61(44-80)71(62(45-81)73(76)83-65-31-18-13-26-52(65)53-27-14-19-32-66(53)83)84-67-40-34-47(46-22-9-8-10-23-46)42-59(67)55-37-39-58-54-28-15-20-33-70(54)87-78(58)74(55)84/h2,6,8-43H,1,3-5H3/b21-6-.
What are the key properties of 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1115.31 g/mol, XLogP of 20.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 174290397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).