3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole

C46H35NO2 — CID 138510116

IUPAC3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole
SMILESC=C/C=C(\C=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccc6c(oc7ccccc76)c4O5)ccc32)cc1
InChIInChI=1S/C46H35NO2/c1-5-11-29(12-6-2)30-17-21-33(22-18-30)47-40-15-9-7-13-34(40)37-27-31(19-25-41(37)47)32-20-26-43-39(28-32)46(3,4)38-24-23-36-35-14-8-10-16-42(35)48-44(36)45(38)49-43/h5-28H,1H2,2-4H3/b12-6-,29-11+
InChIKeyPYPWQWKBCYATDE-QDEQDXJZSA-N
MW633.79 g/mol
LogP12.93
Rot. Bonds5

About 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole

3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole (PubChem CID 138510116) has the molecular formula C46H35NO2 and a molecular weight of 633.79 g/mol. Its IUPAC name is 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole.

Molecular Properties

Compound Name3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole
PubChem CID138510116
Molecular FormulaC46H35NO2
Molecular Weight633.79 g/mol
Exact Mass633.27
IUPAC Name3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole
SMILESC=C/C=C(\C=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccc6c(oc7ccccc76)c4O5)ccc32)cc1
InChIInChI=1S/C46H35NO2/c1-5-11-29(12-6-2)30-17-21-33(22-18-30)47-40-15-9-7-13-34(40)37-27-31(19-25-41(37)47)32-20-26-43-39(28-32)46(3,4)38-24-23-36-35-14-8-10-16-42(35)48-44(36)45(38)49-43/h5-28H,1H2,2-4H3/b12-6-,29-11+
InChIKeyPYPWQWKBCYATDE-QDEQDXJZSA-N
XLogP12.93
TPSA27.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(9,9-dimethyl-7-phenylxanthen-2-yl)-9-phenylcarbazole
CID 70935948
2-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 118099198
bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;3-bromo-9-phenylcarbazole;3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-phenylcarbazole;2-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161462130
2-(7,7-dimethylfluoreno[5,6-b][1]benzofuran-9-yl)-6,9-diphenylcarbazole
CID 118099086
12-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166509852
9-[3-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-2-yl)phenyl]-3,6-diphenylcarbazole
CID 118098908
3-dibenzofuran-2-yl-9-(4-dibenzofuran-4-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)carbazole
CID 121449411
2-dibenzofuran-4-yl-9-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167152146
N-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118405432
3-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-10-yl)-6,9-diphenylcarbazole
CID 118099085
N-[9,9-dimethyl-7-(9-phenylcarbazol-2-yl)fluoren-2-yl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-4-amine;N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]dibenzofuran-4-amine;N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-[4-(9-phenylcarbazol-2-yl)phenyl]phenyl]dibenzofuran-4-amine
CID 158810428
5-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167193138

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole?
The IUPAC name of 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole (CID 138510116) is 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole.
What is the SMILES notation for 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole?
The canonical SMILES for 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole is C=C/C=C(\C=C/C)c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)C(C)(C)c4ccc6c(oc7ccccc76)c4O5)ccc32)cc1.
What is the InChIKey of 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole?
The InChIKey is PYPWQWKBCYATDE-QDEQDXJZSA-N. The full InChI is InChI=1S/C46H35NO2/c1-5-11-29(12-6-2)30-17-21-33(22-18-30)47-40-15-9-7-13-34(40)37-27-31(19-25-41(37)47)32-20-26-43-39(28-32)46(3,4)38-24-23-36-35-14-8-10-16-42(35)48-44(36)45(38)49-43/h5-28H,1H2,2-4H3/b12-6-,29-11+.
What are the key properties of 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole?
3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole has a molecular weight of 633.79 g/mol, XLogP of 12.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]carbazole is sourced from PubChem (CID 138510116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).