6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol

C40H28O5 — CID 163784132

IUPAC6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2ccc3c(c2)=C(c2cccc4ccccc24)C2=CC=CCC2C=3c2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C40H28O5/c41-36-33(37(42)39(44)40(45)38(36)43)24-19-20-31-32(21-24)35(28-18-8-12-23-10-2-4-14-26(23)28)30-16-6-5-15-29(30)34(31)27-17-7-11-22-9-1-3-13-25(22)27/h1-14,16-21,29,41-45H,15H2
InChIKeyMRBYHVJDNFFOJY-UHFFFAOYSA-N
MW588.66 g/mol
LogP7.10
Rot. Bonds3

About 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol

6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol (PubChem CID 163784132) has the molecular formula C40H28O5 and a molecular weight of 588.66 g/mol. Its IUPAC name is 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
PubChem CID163784132
Molecular FormulaC40H28O5
Molecular Weight588.66 g/mol
Exact Mass588.19
IUPAC Name6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2ccc3c(c2)=C(c2cccc4ccccc24)C2=CC=CCC2C=3c2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C40H28O5/c41-36-33(37(42)39(44)40(45)38(36)43)24-19-20-31-32(21-24)35(28-18-8-12-23-10-2-4-14-26(23)28)30-16-6-5-15-29(30)34(31)27-17-7-11-22-9-1-3-13-25(22)27/h1-14,16-21,29,41-45H,15H2
InChIKeyMRBYHVJDNFFOJY-UHFFFAOYSA-N
XLogP7.10
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 57.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1,2,3,5,6,7,8,9,10,11,12-undecafluoro-4-[5-[10-(2,3,4,5,6-pentafluorophenyl)-1,9a-dihydroanthracen-9-yl]naphthalen-1-yl]benzo[a]anthracene
CID 123923293
9-methyl-2-(10-naphthalen-1-yl-4,4a-dihydroanthracen-9-yl)-9,10,10a,11-tetrahydronaphtho[2,3-b][1]benzofuran
CID 145280769
7-[10-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),17-octaen-18-yl)-7-naphthalen-1-yl-1,9a-dihydroanthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 163466850
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzene-1,2,3,4,5-pentol
CID 162006914
ethane;(2-naphthalen-1-ylcyclohexa-2,4-dien-1-yl)boronic acid
CID 143742417
2-[10-(3-tert-butylphenyl)-1,9a-dihydroanthracen-9-yl]-8-[10-(3-tert-butylphenyl)anthracen-9-yl]dibenzofuran
CID 170032189
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
6-[7-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]naphthalen-1-yl]benzene-1,2,3,4,5-pentol
CID 144837195
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
7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 163511513
2-(9,9-difluoro-4b,5-dihydrofluoren-2-yl)-4,6-dinaphthalen-1-ylpyrimidine
CID 135247112
12-naphthalen-1-yl-24-naphthalen-2-ylhexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(24),2(11),3,5,7,9,12,14(23),15,17,19,21-dodecaene
CID 123368799

Frequently Asked Questions

What is the IUPAC name of 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol (CID 163784132) is 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2ccc3c(c2)=C(c2cccc4ccccc24)C2=CC=CCC2C=3c2cccc3ccccc23)c(O)c1O.
What is the InChIKey of 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol?
The InChIKey is MRBYHVJDNFFOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28O5/c41-36-33(37(42)39(44)40(45)38(36)43)24-19-20-31-32(21-24)35(28-18-8-12-23-10-2-4-14-26(23)28)30-16-6-5-15-29(30)34(31)27-17-7-11-22-9-1-3-13-25(22)27/h1-14,16-21,29,41-45H,15H2.
What are the key properties of 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol?
6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol has a molecular weight of 588.66 g/mol, XLogP of 7.10, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,10-dinaphthalen-1-yl-5,10a-dihydroanthracen-2-yl)benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163784132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).