CID 158036328

C93H141BN12NaO19 — CID 158036328

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2cccc3ccccc23)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1cccc2ccccc12.[B-]OC(C)=O.[Na+].c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1
InChIInChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O.C4H6O4.C2H3BO2.Na/c1-32(2,3)42-29(39)36-19-17-35(25-27-15-12-14-26-13-10-11-16-28(26)27)18-20-37(30(40)43-33(4,5)6)22-24-38(23-21-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3(5)7-8-4(2)6;1-2(4)5-3;/h10-16H,17-25H2,1-9H3;24H,10-17H2,1-9H3;1-7,20-22H,8-16H2;1-8H;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyRAQDASNCZCYMGA-UHFFFAOYSA-N
MW1765.02 g/mol
LogP10.41
Rot. Bonds5

About CID 158036328

CID 158036328 (PubChem CID 158036328) has the molecular formula C93H141BN12NaO19 and a molecular weight of 1765.02 g/mol.

Molecular Properties

Compound NameCID 158036328
PubChem CID158036328
Molecular FormulaC93H141BN12NaO19
Molecular Weight1765.02 g/mol
Exact Mass1764.04
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2cccc3ccccc23)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1cccc2ccccc12.[B-]OC(C)=O.[Na+].c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1
InChIInChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O.C4H6O4.C2H3BO2.Na/c1-32(2,3)42-29(39)36-19-17-35(25-27-15-12-14-26-13-10-11-16-28(26)27)18-20-37(30(40)43-33(4,5)6)22-24-38(23-21-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3(5)7-8-4(2)6;1-2(4)5-3;/h10-16H,17-25H2,1-9H3;24H,10-17H2,1-9H3;1-7,20-22H,8-16H2;1-8H;1-2H3;1H3;/q;;;;;-1;+1
InChIKeyRAQDASNCZCYMGA-UHFFFAOYSA-N
XLogP10.41
TPSA327.81 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001765.02
LogP ≤ 510.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 159230931
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;3-phenyl-1-propan-2-ylpyrazole-4-carbaldehyde
CID 158833733
tert-butyl piperazine-1-carboxylate;2,4-dichlorobenzaldehyde;1-[(2,4-dichlorophenyl)methyl]piperazine;2-[[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;methane
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tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
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CID 158128069
CID 159858408
CID 159858408
tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
tert-butyl 4-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-phenyl-1,2-oxazole-3-carbaldehyde
CID 161386407
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 1,4-diazepane-1-carboxylate;3-chloro-2-fluorobenzaldehyde
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Frequently Asked Questions

What is the IUPAC name of CID 158036328?
The IUPAC name of CID 158036328 (CID 158036328) is not available.
What is the SMILES notation for CID 158036328?
The canonical SMILES for CID 158036328 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(Cc2cccc3ccccc23)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1cccc2ccccc12.[B-]OC(C)=O.[Na+].c1ccc2c(CN3CCNCCNCCNCC3)cccc2c1.
What is the InChIKey of CID 158036328?
The InChIKey is RAQDASNCZCYMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O.C4H6O4.C2H3BO2.Na/c1-32(2,3)42-29(39)36-19-17-35(25-27-15-12-14-26-13-10-11-16-28(26)27)18-20-37(30(40)43-33(4,5)6)22-24-38(23-21-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-7-19-17(4-1)5-3-6-18(19)16-23-14-12-21-10-8-20-9-11-22-13-15-23;12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-3(5)7-8-4(2)6;1-2(4)5-3;/h10-16H,17-25H2,1-9H3;24H,10-17H2,1-9H3;1-7,20-22H,8-16H2;1-8H;1-2H3;1H3;/q;;;;;-1;+1.
What are the key properties of CID 158036328?
CID 158036328 has a molecular weight of 1765.02 g/mol, XLogP of 10.41, 5 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158036328 is sourced from PubChem (CID 158036328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).