8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol

C39H24O7 — CID 163478053

IUPAC8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol
SMILESOc1c(O)c(O)c2c(C3=c4ccccc4=C(c4cc5ccccc5c5ccccc45)C4=CC=CC#CC43)c(O)c(O)c(O)c2c1O
InChIInChI=1S/C39H24O7/c40-33-30(31-32(35(42)37(33)44)36(43)39(46)38(45)34(31)41)29-25-15-3-1-2-14-23(25)28(24-16-8-9-17-26(24)29)27-18-19-10-4-5-11-20(19)21-12-6-7-13-22(21)27/h1-2,4-14,16-18,25,40-46H
InChIKeyCCDJPKDRYMETCW-UHFFFAOYSA-N
MW604.61 g/mol
LogP5.61
Rot. Bonds2

About 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol

8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol (PubChem CID 163478053) has the molecular formula C39H24O7 and a molecular weight of 604.61 g/mol. Its IUPAC name is 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol.

Molecular Properties

Compound Name8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol
PubChem CID163478053
Molecular FormulaC39H24O7
Molecular Weight604.61 g/mol
Exact Mass604.15
IUPAC Name8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol
SMILESOc1c(O)c(O)c2c(C3=c4ccccc4=C(c4cc5ccccc5c5ccccc45)C4=CC=CC#CC43)c(O)c(O)c(O)c2c1O
InChIInChI=1S/C39H24O7/c40-33-30(31-32(35(42)37(33)44)36(43)39(46)38(45)34(31)41)29-25-15-3-1-2-14-23(25)28(24-16-8-9-17-26(24)29)27-18-19-10-4-5-11-20(19)21-12-6-7-13-22(21)27/h1-2,4-14,16-18,25,40-46H
InChIKeyCCDJPKDRYMETCW-UHFFFAOYSA-N
XLogP5.61
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 55.61
H-Bond Donors ≤ 57
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
CID 163784132
6-(6-methyl-12-phenanthren-9-ylbenzo[10]annulen-5-yl)benzene-1,2,3,4,5-pentol
CID 134256975
9-phenanthren-3-yl-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 163801714
6-[1,2,3,4-tetrahydroxy-10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]phenanthrene-1,2,3,4,5,7,8,9,10-nonol
CID 163547290
hexacyclo[14.7.1.02,7.08,24.09,14.017,22]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 21480
8-[4-[3-naphthalen-1-yl-5-[3-(2,3,4,5,6,7,8,9,10-nonahydroxypyren-1-yl)phenyl]phenyl]phenyl]pyrene-1,2,3,4,5,6,7,9,10-nonol
CID 163708749
8-anthracen-9-yldibenzofuran-1,2,3,4,6,7,9-heptol
CID 142377573
9-phenanthren-9-ylphenanthren-1-ol
CID 88608615
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
9-naphthalen-1-ylphenanthrene
CID 20606742
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
6-anthracen-9-yldibenzofuran-1,2,3,4,7,8,9-heptol;ethane
CID 142377570

Frequently Asked Questions

What is the IUPAC name of 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol?
The IUPAC name of 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol (CID 163478053) is 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol.
What is the SMILES notation for 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol?
The canonical SMILES for 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol is Oc1c(O)c(O)c2c(C3=c4ccccc4=C(c4cc5ccccc5c5ccccc45)C4=CC=CC#CC43)c(O)c(O)c(O)c2c1O.
What is the InChIKey of 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol?
The InChIKey is CCDJPKDRYMETCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24O7/c40-33-30(31-32(35(42)37(33)44)36(43)39(46)38(45)34(31)41)29-25-15-3-1-2-14-23(25)28(24-16-8-9-17-26(24)29)27-18-19-10-4-5-11-20(19)21-12-6-7-13-22(21)27/h1-2,4-14,16-18,25,40-46H.
What are the key properties of 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol?
8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol has a molecular weight of 604.61 g/mol, XLogP of 5.61, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(11-phenanthren-9-yl-6,7-didehydro-5aH-cyclohepta[b]naphthalen-5-yl)naphthalene-1,2,3,4,5,6,7-heptol is sourced from PubChem (CID 163478053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).