6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

C36H26O5 — CID 163560899

IUPAC6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(C4=CC=CC5C=CC=CC45)cc3)c3ccccc23)c(O)c1O
InChIInChI=1S/C36H26O5/c37-32-31(33(38)35(40)36(41)34(32)39)30-27-13-5-3-11-25(27)29(26-12-4-6-14-28(26)30)22-18-16-21(17-19-22)24-15-7-9-20-8-1-2-10-23(20)24/h1-20,23,37-41H
InChIKeyFRDCBVBNURXXHS-UHFFFAOYSA-N
MW538.60 g/mol
LogP8.17
Rot. Bonds3

About 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 163560899) has the molecular formula C36H26O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
PubChem CID163560899
Molecular FormulaC36H26O5
Molecular Weight538.60 g/mol
Exact Mass538.18
IUPAC Name6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(C4=CC=CC5C=CC=CC45)cc3)c3ccccc23)c(O)c1O
InChIInChI=1S/C36H26O5/c37-32-31(33(38)35(40)36(41)34(32)39)30-27-13-5-3-11-25(27)29(26-12-4-6-14-28(26)30)22-18-16-21(17-19-22)24-15-7-9-20-8-1-2-10-23(20)24/h1-20,23,37-41H
InChIKeyFRDCBVBNURXXHS-UHFFFAOYSA-N
XLogP8.17
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 58.17
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]phenyl]triphenylene
CID 140717795
9-phenyl-10-[4-(6-phenylcyclohexa-2,4-dien-1-yl)phenyl]anthracene
CID 141282251
2-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-1-phenyldibenzothiophene
CID 174292368
6-(10-phenanthren-3-ylanthracen-9-yl)benzene-1,2,3,4,5-pentol
CID 155392957
methane;9-(4-phenylphenyl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 143224896
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3-oxa-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130212778
6-[8-[10-(2,3,4,5,6-pentahydroxyphenyl)anthracen-9-yl]dibenzofuran-2-yl]benzene-1,2,3,4,5-pentol
CID 160775990
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzene-1,2,3,4,5-pentol
CID 162006914
3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]-6-(10-naphthalen-1-ylanthracen-9-yl)-9-phenylcarbazole;9-ethyl-3-(10-naphthalen-2-ylanthracen-9-yl)carbazole;3-(10-naphthalen-2-ylanthracen-9-yl)-9-phenylcarbazole
CID 159189718
7-[4-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-3,16-dioxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,11,13,15(23),17,19,21-decaene
CID 163742779
9-(4a,8a-dihydronaphthalen-1-yl)-10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracene
CID 123320771
19-[3-[10-(4a,8a-dihydronaphthalen-1-yl)anthracen-9-yl]phenyl]-15-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16(21),17,19,23-undecaene
CID 163679675

Frequently Asked Questions

What is the IUPAC name of 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 163560899) is 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(C4=CC=CC5C=CC=CC45)cc3)c3ccccc23)c(O)c1O.
What is the InChIKey of 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The InChIKey is FRDCBVBNURXXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26O5/c37-32-31(33(38)35(40)36(41)34(32)39)30-27-13-5-3-11-25(27)29(26-12-4-6-14-28(26)30)22-18-16-21(17-19-22)24-15-7-9-20-8-1-2-10-23(20)24/h1-20,23,37-41H.
What are the key properties of 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol?
6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 538.60 g/mol, XLogP of 8.17, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-[4-(4a,8a-dihydronaphthalen-1-yl)phenyl]anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 163560899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).