9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole

C68H51N3O — CID 177277097

IUPAC9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
SMILESC=C/C(=C\C=C\c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21)C(C)(C)C
InChIInChI=1S/C68H51N3O/c1-5-54(68(2,3)4)30-20-29-52-39-53(61-44-60(69-67(70-61)48-27-16-9-17-28-48)51-33-36-56-55-31-18-19-32-64(55)72-65(56)43-51)42-57(47-25-14-8-15-26-47)66(52)71-62-37-34-49(45-21-10-6-11-22-45)40-58(62)59-41-50(35-38-63(59)71)46-23-12-7-13-24-46/h5-44H,1H2,2-4H3/b29-20+,54-30+
InChIKeyYRBHBEJVWDHGJY-KRBPLQKGSA-N
MW926.18 g/mol
LogP18.65
Rot. Bonds10

About 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole

9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole (PubChem CID 177277097) has the molecular formula C68H51N3O and a molecular weight of 926.18 g/mol. Its IUPAC name is 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
PubChem CID177277097
Molecular FormulaC68H51N3O
Molecular Weight926.18 g/mol
Exact Mass925.40
IUPAC Name9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole
SMILESC=C/C(=C\C=C\c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21)C(C)(C)C
InChIInChI=1S/C68H51N3O/c1-5-54(68(2,3)4)30-20-29-52-39-53(61-44-60(69-67(70-61)48-27-16-9-17-28-48)51-33-36-56-55-31-18-19-32-64(55)72-65(56)43-51)42-57(47-25-14-8-15-26-47)66(52)71-62-37-34-49(45-21-10-6-11-22-45)40-58(62)59-41-50(35-38-63(59)71)46-23-12-7-13-24-46/h5-44H,1H2,2-4H3/b29-20+,54-30+
InChIKeyYRBHBEJVWDHGJY-KRBPLQKGSA-N
XLogP18.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.18
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(4-tert-butylphenyl)-6-cyclohexa-2,4-dien-1-yl-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 146707015
9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-3,6-diphenylcarbazole
CID 177276983
3,6-ditert-butyl-9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazole
CID 146281036
24-[4-[4-(3,5-diphenylphenyl)-6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-5,15-dioxa-24-azaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.018,23]heptacosa-1(16),2(14),3,6,8,10,12,17(25),18,20,22,26-dodecaene
CID 155179819
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 153301207
24-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenylphenyl]-6,15-dioxa-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 155622889
3-carbazol-9-yl-9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 146280367
3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole
CID 168768203
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192
9-[2,6-bis(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole;9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3-phenylcarbazole;9-[(1Z,3Z)-5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-1,3-bis(4-phenylphenyl)hexa-1,3,5-trien-2-yl]-3-phenylcarbazole;9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3-phenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis(4-phenylphenyl)phenyl]-3-phenylcarbazole;9-[4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 162105488
2-[9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
CID 167403642
3-dibenzofuran-3-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164954379

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole (CID 177277097) is 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole is C=C/C(=C\C=C\c1cc(-c2cc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21)C(C)(C)C.
What is the InChIKey of 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole?
The InChIKey is YRBHBEJVWDHGJY-KRBPLQKGSA-N. The full InChI is InChI=1S/C68H51N3O/c1-5-54(68(2,3)4)30-20-29-52-39-53(61-44-60(69-67(70-61)48-27-16-9-17-28-48)51-33-36-56-55-31-18-19-32-64(55)72-65(56)43-51)42-57(47-25-14-8-15-26-47)66(52)71-62-37-34-49(45-21-10-6-11-22-45)40-58(62)59-41-50(35-38-63(59)71)46-23-12-7-13-24-46/h5-44H,1H2,2-4H3/b29-20+,54-30+.
What are the key properties of 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole?
9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole has a molecular weight of 926.18 g/mol, XLogP of 18.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(1E,3E)-4-tert-butylhexa-1,3,5-trienyl]-4-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-6-phenylphenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 177277097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).