9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol

C36H23NO8 — CID 163989460

IUPAC9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
SMILESOc1c(O)c(O)c2c(-c3ccc4c(c3)[nH]c3cc5ccccc5cc34)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3)c2c1O
InChIInChI=1S/C36H23NO8/c38-29-25-23(15-6-2-1-3-7-15)26-28(32(41)36(45)34(43)30(26)39)24(27(25)31(40)35(44)33(29)42)18-10-11-19-20-12-16-8-4-5-9-17(16)13-22(20)37-21(19)14-18/h1-14,37-45H
InChIKeyTZHYZWUCPVKGJL-UHFFFAOYSA-N
MW597.58 g/mol
LogP7.76
Rot. Bonds2

About 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol

9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol (PubChem CID 163989460) has the molecular formula C36H23NO8 and a molecular weight of 597.58 g/mol. Its IUPAC name is 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol.

Molecular Properties

Compound Name9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
PubChem CID163989460
Molecular FormulaC36H23NO8
Molecular Weight597.58 g/mol
Exact Mass597.14
IUPAC Name9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
SMILESOc1c(O)c(O)c2c(-c3ccc4c(c3)[nH]c3cc5ccccc5cc34)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3)c2c1O
InChIInChI=1S/C36H23NO8/c38-29-25-23(15-6-2-1-3-7-15)26-28(32(41)36(45)34(43)30(26)39)24(27(25)31(40)35(44)33(29)42)18-10-11-19-20-12-16-8-4-5-9-17(16)13-22(20)37-21(19)14-18/h1-14,37-45H
InChIKeyTZHYZWUCPVKGJL-UHFFFAOYSA-N
XLogP7.76
TPSA177.63 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.58
LogP ≤ 57.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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

9-phenanthren-3-yl-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 163801714
2-[10-(4-phenylphenyl)anthracen-9-yl]-5H-benzo[b]carbazole
CID 90433276
3-(10-phenanthren-9-ylanthracen-9-yl)-5H-benzo[b]carbazole
CID 90433316
9-(7H-benzo[g]carbazol-9-yl)-10-naphtho[2,1-b][1]benzofuran-9-ylanthracene-1,2,3,4,5,6,7,8-octol
CID 163468306
7,9-dinaphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene-1,2,3,4,5,6,8-heptol
CID 163766760
3-(4-phenylquinazolin-2-yl)-5H-benzo[b]carbazole
CID 149263737
9-(3-benzo[c]phenanthren-5-ylphenyl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol
CID 170600421
9-[3-(10-phenylanthracen-9-yl)phenyl]-11H-benzo[a]carbazole
CID 90433739
2-(3-phenyl-1-benzothiophen-2-yl)-9H-carbazole
CID 142748705
4-[2,3,4-tris(4-hydroxyphenyl)anthracen-1-yl]phenol
CID 54527880
2-naphtho[3,2-b][1]benzothiol-11-yl-9H-carbazole
CID 146369031
2-(3-phenylphenyl)-9H-carbazole
CID 135143847

Frequently Asked Questions

What is the IUPAC name of 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?
The IUPAC name of 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol (CID 163989460) is 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol.
What is the SMILES notation for 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?
The canonical SMILES for 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol is Oc1c(O)c(O)c2c(-c3ccc4c(c3)[nH]c3cc5ccccc5cc34)c3c(O)c(O)c(O)c(O)c3c(-c3ccccc3)c2c1O.
What is the InChIKey of 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?
The InChIKey is TZHYZWUCPVKGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23NO8/c38-29-25-23(15-6-2-1-3-7-15)26-28(32(41)36(45)34(43)30(26)39)24(27(25)31(40)35(44)33(29)42)18-10-11-19-20-12-16-8-4-5-9-17(16)13-22(20)37-21(19)14-18/h1-14,37-45H.
What are the key properties of 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol?
9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol has a molecular weight of 597.58 g/mol, XLogP of 7.76, 2 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5H-benzo[b]carbazol-3-yl)-10-phenylanthracene-1,2,3,4,5,6,7,8-octol is sourced from PubChem (CID 163989460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).