6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol

C47H36N2O5 — CID 144568615

IUPAC6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
SMILESC=C1/C=C(/n2c3c(c4cc(-c5ccc6c(c5)c5c(n6-c6c(O)c(O)c(O)c(O)c6O)CCC=C5)ccc42)C=CCC3)c2ccccc2Cc2ccccc21
InChIInChI=1S/C47H36N2O5/c1-26-22-41(32-13-5-3-11-30(32)23-29-10-2-4-12-31(26)29)48-37-16-8-6-14-33(37)35-24-27(18-20-39(35)48)28-19-21-40-36(25-28)34-15-7-9-17-38(34)49(40)42-43(50)45(52)47(54)46(53)44(42)51/h2-7,10-15,18-22,24-25,50-54H,1,8-9,16-17,23H2/b41-22+
InChIKeyGBVZUKWLTLTFTC-YNPASXIJSA-N
MW708.81 g/mol
LogP10.21
Rot. Bonds3

About 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol

6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 144568615) has the molecular formula C47H36N2O5 and a molecular weight of 708.81 g/mol. Its IUPAC name is 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
PubChem CID144568615
Molecular FormulaC47H36N2O5
Molecular Weight708.81 g/mol
Exact Mass708.26
IUPAC Name6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol
SMILESC=C1/C=C(/n2c3c(c4cc(-c5ccc6c(c5)c5c(n6-c6c(O)c(O)c(O)c(O)c6O)CCC=C5)ccc42)C=CCC3)c2ccccc2Cc2ccccc21
InChIInChI=1S/C47H36N2O5/c1-26-22-41(32-13-5-3-11-30(32)23-29-10-2-4-12-31(26)29)48-37-16-8-6-14-33(37)35-24-27(18-20-39(35)48)28-19-21-40-36(25-28)34-15-7-9-17-38(34)49(40)42-43(50)45(52)47(54)46(53)44(42)51/h2-7,10-15,18-22,24-25,50-54H,1,8-9,16-17,23H2/b41-22+
InChIKeyGBVZUKWLTLTFTC-YNPASXIJSA-N
XLogP10.21
TPSA111.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.81
LogP ≤ 510.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol with MolForge

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Related Compounds

6-[10-[6-(9-phenyl-7,8-dihydrocarbazol-3-yl)-1,2-dihydrocarbazol-9-yl]benzo[c]carbazol-7-yl]benzene-1,2,3,4,5-pentol
CID 144568695
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
CID 89098360
CID 89098360
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
3-phenyl-4-(9-phenyl-7,8-dihydrocarbazol-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 134320780
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]fluoren-2-amine
CID 122546847
6-phenyl-9-[8-[8-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,2-dihydrocarbazole
CID 155111392
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
6-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-1,2-dihydrocarbazole
CID 67678813
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole
CID 170274572

Frequently Asked Questions

What is the IUPAC name of 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol (CID 144568615) is 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol is C=C1/C=C(/n2c3c(c4cc(-c5ccc6c(c5)c5c(n6-c6c(O)c(O)c(O)c(O)c6O)CCC=C5)ccc42)C=CCC3)c2ccccc2Cc2ccccc21.
What is the InChIKey of 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol?
The InChIKey is GBVZUKWLTLTFTC-YNPASXIJSA-N. The full InChI is InChI=1S/C47H36N2O5/c1-26-22-41(32-13-5-3-11-30(32)23-29-10-2-4-12-31(26)29)48-37-16-8-6-14-33(37)35-24-27(18-20-39(35)48)28-19-21-40-36(25-28)34-15-7-9-17-38(34)49(40)42-43(50)45(52)47(54)46(53)44(42)51/h2-7,10-15,18-22,24-25,50-54H,1,8-9,16-17,23H2/b41-22+.
What are the key properties of 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol?
6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 708.81 g/mol, XLogP of 10.21, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[9-[(9E)-11-methylidene-9-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,9,12,14-heptaenyl]-7,8-dihydrocarbazol-3-yl]-1,2-dihydrocarbazol-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 144568615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).