CID 10747711

C40H44Br2Li2O4 — CID 10747711

IUPAC—
SMILESCCCOc1cc2[c-]c(c1)Cc1cc(OCCC)cc(c1Br)Cc1[c-]c(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2.[Li+].[Li+]
InChIInChI=1S/C40H44Br2O4.2Li/c1-5-9-43-35-19-27-13-28(20-35)16-32-24-38(46-12-8-4)26-34(40(32)42)18-30-14-29(21-36(22-30)44-10-6-2)17-33-25-37(45-11-7-3)23-31(15-27)39(33)41;;/h19-26H,5-12,15-18H2,1-4H3;;/q-2;2*+1
InChIKeyILUHJCCPKDLOOZ-UHFFFAOYSA-N
MW762.48 g/mol
LogP4.65
Rot. Bonds12

About CID 10747711

CID 10747711 (PubChem CID 10747711) has the molecular formula C40H44Br2Li2O4 and a molecular weight of 762.48 g/mol.

Molecular Properties

Compound NameCID 10747711
PubChem CID10747711
Molecular FormulaC40H44Br2Li2O4
Molecular Weight762.48 g/mol
Exact Mass760.19
IUPAC Name—
SMILESCCCOc1cc2[c-]c(c1)Cc1cc(OCCC)cc(c1Br)Cc1[c-]c(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2.[Li+].[Li+]
InChIInChI=1S/C40H44Br2O4.2Li/c1-5-9-43-35-19-27-13-28(20-35)16-32-24-38(46-12-8-4)26-34(40(32)42)18-30-14-29(21-36(22-30)44-10-6-2)17-33-25-37(45-11-7-3)23-31(15-27)39(33)41;;/h19-26H,5-12,15-18H2,1-4H3;;/q-2;2*+1
InChIKeyILUHJCCPKDLOOZ-UHFFFAOYSA-N
XLogP4.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

27-bromo-5,11,17,23-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25-carboxylic acid
CID 10723537
1,3-dibromo-5-propoxybenzene
CID 58270933
5,11,17-tritert-butyl-23-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 102278918
25,27-bis(bromomethyl)-5,17,26,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 100992656
(11,23-dibromo-25,26,27,28-tetrapropoxy-17-trimethylsilyl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)-trimethylsilane
CID 121199260
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
(3,5-dipropoxyphenoxy)-trimethylsilane
CID 91732551
(3-bromo-5-propoxyphenyl)-trimethoxysilane
CID 59244027
lithium (2,4,6-tripropoxyphenyl)phosphanide
CID 141016001
2-propoxy-9H-thioxanthene 10-oxide
CID 67057427
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene
CID 102173017

Frequently Asked Questions

What is the IUPAC name of CID 10747711?
The IUPAC name of CID 10747711 (CID 10747711) is not available.
What is the SMILES notation for CID 10747711?
The canonical SMILES for CID 10747711 is CCCOc1cc2[c-]c(c1)Cc1cc(OCCC)cc(c1Br)Cc1[c-]c(cc(OCCC)c1)Cc1cc(OCCC)cc(c1Br)C2.[Li+].[Li+].
What is the InChIKey of CID 10747711?
The InChIKey is ILUHJCCPKDLOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44Br2O4.2Li/c1-5-9-43-35-19-27-13-28(20-35)16-32-24-38(46-12-8-4)26-34(40(32)42)18-30-14-29(21-36(22-30)44-10-6-2)17-33-25-37(45-11-7-3)23-31(15-27)39(33)41;;/h19-26H,5-12,15-18H2,1-4H3;;/q-2;2*+1.
What are the key properties of CID 10747711?
CID 10747711 has a molecular weight of 762.48 g/mol, XLogP of 4.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10747711 is sourced from PubChem (CID 10747711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).