[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate

C142H74O12 — CID 177464516

IUPAC[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1-c1c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(-c2c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(-c3c(OC(=O)c4cc5cccc6ccc7cccc4c7c65)ccc4ccccc34)c3ccccc23)c2ccccc12)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C142H74O12/c143-137(107-69-89-35-9-23-77-53-59-83-29-15-47-101(107)121(83)115(77)89)149-113-67-65-75-21-1-3-41-95(75)127(113)129-97-43-5-7-45-99(97)131(135(153-141(147)111-73-93-39-13-27-81-57-63-87-33-19-51-105(111)125(87)119(81)93)133(129)151-139(145)109-71-91-37-11-25-79-55-61-85-31-17-49-103(109)123(85)117(79)91)132-100-46-8-6-44-98(100)130(128-96-42-4-2-22-76(96)66-68-114(128)150-138(144)108-70-90-36-10-24-78-54-60-84-30-16-48-102(108)122(84)116(78)90)134(152-140(146)110-72-92-38-12-26-80-56-62-86-32-18-50-104(110)124(86)118(80)92)136(132)154-142(148)112-74-94-40-14-28-82-58-64-88-34-20-52-106(112)126(88)120(82)94/h1-74H
InChIKeyJNOVYWKILRFRDZ-UHFFFAOYSA-N
MW1972.14 g/mol
LogP36.00
Rot. Bonds15

About [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate

[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate (PubChem CID 177464516) has the molecular formula C142H74O12 and a molecular weight of 1972.14 g/mol. Its IUPAC name is [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate.

Molecular Properties

Compound Name[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate
PubChem CID177464516
Molecular FormulaC142H74O12
Molecular Weight1972.14 g/mol
Exact Mass1970.52
IUPAC Name[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1-c1c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(-c2c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(-c3c(OC(=O)c4cc5cccc6ccc7cccc4c7c65)ccc4ccccc34)c3ccccc23)c2ccccc12)c1cc2cccc3ccc4cccc1c4c32
InChIInChI=1S/C142H74O12/c143-137(107-69-89-35-9-23-77-53-59-83-29-15-47-101(107)121(83)115(77)89)149-113-67-65-75-21-1-3-41-95(75)127(113)129-97-43-5-7-45-99(97)131(135(153-141(147)111-73-93-39-13-27-81-57-63-87-33-19-51-105(111)125(87)119(81)93)133(129)151-139(145)109-71-91-37-11-25-79-55-61-85-31-17-49-103(109)123(85)117(79)91)132-100-46-8-6-44-98(100)130(128-96-42-4-2-22-76(96)66-68-114(128)150-138(144)108-70-90-36-10-24-78-54-60-84-30-16-48-102(108)122(84)116(78)90)134(152-140(146)110-72-92-38-12-26-80-56-62-86-32-18-50-104(110)124(86)118(80)92)136(132)154-142(148)112-74-94-40-14-28-82-58-64-88-34-20-52-106(112)126(88)120(82)94/h1-74H
InChIKeyJNOVYWKILRFRDZ-UHFFFAOYSA-N
XLogP36.00
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.14
LogP ≤ 536.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate with MolForge

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Related Compounds

CID 58090275
CID 58090275
pyrene-4-carbonyl chloride
CID 71349063
3-(1-hydroxynaphthalene-2-carbonyl)oxynaphthalene-2-carboxylic acid
CID 57144656
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
[1-(2,3-diacetyloxy-4-bromonaphthalen-1-yl)naphthalen-2-yl] acetate
CID 10625421
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate?
The IUPAC name of [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate (CID 177464516) is [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate.
What is the SMILES notation for [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate?
The canonical SMILES for [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate is O=C(Oc1ccc2ccccc2c1-c1c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(OC(=O)c2cc3cccc4ccc5cccc2c5c43)c(-c2c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(OC(=O)c3cc4cccc5ccc6cccc3c6c54)c(-c3c(OC(=O)c4cc5cccc6ccc7cccc4c7c65)ccc4ccccc34)c3ccccc23)c2ccccc12)c1cc2cccc3ccc4cccc1c4c32.
What is the InChIKey of [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate?
The InChIKey is JNOVYWKILRFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H74O12/c143-137(107-69-89-35-9-23-77-53-59-83-29-15-47-101(107)121(83)115(77)89)149-113-67-65-75-21-1-3-41-95(75)127(113)129-97-43-5-7-45-99(97)131(135(153-141(147)111-73-93-39-13-27-81-57-63-87-33-19-51-105(111)125(87)119(81)93)133(129)151-139(145)109-71-91-37-11-25-79-55-61-85-31-17-49-103(109)123(85)117(79)91)132-100-46-8-6-44-98(100)130(128-96-42-4-2-22-76(96)66-68-114(128)150-138(144)108-70-90-36-10-24-78-54-60-84-30-16-48-102(108)122(84)116(78)90)134(152-140(146)110-72-92-38-12-26-80-56-62-86-32-18-50-104(110)124(86)118(80)92)136(132)154-142(148)112-74-94-40-14-28-82-58-64-88-34-20-52-106(112)126(88)120(82)94/h1-74H.
What are the key properties of [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate?
[1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate has a molecular weight of 1972.14 g/mol, XLogP of 36.00, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2,3-bis(pyrene-4-carbonyloxy)-4-[2-(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-1-yl]-2,3-bis(pyrene-4-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyrene-4-carboxylate is sourced from PubChem (CID 177464516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).