[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate

C70H42O10 — CID 139854828

IUPAC[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccc4ccccc4c3)ccc1C2C1c2ccc(OC(=O)c3ccc4ccccc4c3)cc2Oc2cc(OC(=O)c3ccc4ccccc4c3)ccc21)c1ccc2ccccc2c1
InChIInChI=1S/C70H42O10/c71-67(49-21-17-41-9-1-5-13-45(41)33-49)75-53-25-29-57-61(37-53)79-62-38-54(76-68(72)50-22-18-42-10-2-6-14-46(42)34-50)26-30-58(62)65(57)66-59-31-27-55(77-69(73)51-23-19-43-11-3-7-15-47(43)35-51)39-63(59)80-64-40-56(28-32-60(64)66)78-70(74)52-24-20-44-12-4-8-16-48(44)36-52/h1-40,65-66H
InChIKeyHDSLGNRPPFBADP-UHFFFAOYSA-N
MW1043.10 g/mol
LogP16.35
Rot. Bonds9

About [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate

[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate (PubChem CID 139854828) has the molecular formula C70H42O10 and a molecular weight of 1043.10 g/mol. Its IUPAC name is [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate
PubChem CID139854828
Molecular FormulaC70H42O10
Molecular Weight1043.10 g/mol
Exact Mass1042.28
IUPAC Name[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate
SMILESO=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccc4ccccc4c3)ccc1C2C1c2ccc(OC(=O)c3ccc4ccccc4c3)cc2Oc2cc(OC(=O)c3ccc4ccccc4c3)ccc21)c1ccc2ccccc2c1
InChIInChI=1S/C70H42O10/c71-67(49-21-17-41-9-1-5-13-45(41)33-49)75-53-25-29-57-61(37-53)79-62-38-54(76-68(72)50-22-18-42-10-2-6-14-46(42)34-50)26-30-58(62)65(57)66-59-31-27-55(77-69(73)51-23-19-43-11-3-7-15-47(43)35-51)39-63(59)80-64-40-56(28-32-60(64)66)78-70(74)52-24-20-44-12-4-8-16-48(44)36-52/h1-40,65-66H
InChIKeyHDSLGNRPPFBADP-UHFFFAOYSA-N
XLogP16.35
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.10
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
naphthalen-2-yl 4-methoxybenzoate
CID 532400
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
CID 167812440
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
naphthalen-2-yl 3-nitrobenzoate
CID 591453
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528

Frequently Asked Questions

What is the IUPAC name of [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate?
The IUPAC name of [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate (CID 139854828) is [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate.
What is the SMILES notation for [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate?
The canonical SMILES for [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate is O=C(Oc1ccc2c(c1)Oc1cc(OC(=O)c3ccc4ccccc4c3)ccc1C2C1c2ccc(OC(=O)c3ccc4ccccc4c3)cc2Oc2cc(OC(=O)c3ccc4ccccc4c3)ccc21)c1ccc2ccccc2c1.
What is the InChIKey of [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate?
The InChIKey is HDSLGNRPPFBADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42O10/c71-67(49-21-17-41-9-1-5-13-45(41)33-49)75-53-25-29-57-61(37-53)79-62-38-54(76-68(72)50-22-18-42-10-2-6-14-46(42)34-50)26-30-58(62)65(57)66-59-31-27-55(77-69(73)51-23-19-43-11-3-7-15-47(43)35-51)39-63(59)80-64-40-56(28-32-60(64)66)78-70(74)52-24-20-44-12-4-8-16-48(44)36-52/h1-40,65-66H.
What are the key properties of [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate?
[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate has a molecular weight of 1043.10 g/mol, XLogP of 16.35, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate is sourced from PubChem (CID 139854828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).