CID 158181049

C101H106Br4N8O15 — CID 158181049

IUPAC—
SMILESBrc1ccc2c(c1)CCC2.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.O=C1C=CCC1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1[C@H]1CCC(N2CCc3cc(Br)ccc32)C1.O=C1c2ccccc2C(=O)N1[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.[2H][2H]
InChIInChI=1S/C21H19BrN2O2.C21H17BrN2O2.C13H15BrN2.C13H11NO3.C10H18O5.C9H9Br.C8H5NO2.C5H6O.CH4.H2/c2*22-14-5-8-19-13(11-14)9-10-23(19)15-6-7-16(12-15)24-20(25)17-3-1-2-4-18(17)21(24)26;14-10-1-4-13-9(7-10)5-6-16(13)12-3-2-11(15)8-12;15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-9-5-4-7-2-1-3-8(7)6-9;10-7-5-3-1-2-4-6(5)8(11)9-7;6-5-3-1-2-4-5;;/h1-5,8,11,15-16H,6-7,9-10,12H2;1-5,8-11,15-16H,6-7,12H2;1,4-7,11-12H,2-3,8,15H2;1-4,8H,5-7H2;1-6H3;4-6H,1-3H2;1-4H,(H,9,10,11);1,3H,2,4H2;1H4;1H/t2*15?,16-;11-,12?;;;;;;;/m000......./s1/i;;;;;;;;;1+1D
InChIKeyFYPDTCJJPJHGST-JDPFCSCASA-N
MW1993.63 g/mol
LogP21.85
Rot. Bonds6

About CID 158181049

CID 158181049 (PubChem CID 158181049) has the molecular formula C101H106Br4N8O15 and a molecular weight of 1993.63 g/mol.

Molecular Properties

Compound NameCID 158181049
PubChem CID158181049
Molecular FormulaC101H106Br4N8O15
Molecular Weight1993.63 g/mol
Exact Mass1988.46
IUPAC Name—
SMILESBrc1ccc2c(c1)CCC2.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.O=C1C=CCC1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1[C@H]1CCC(N2CCc3cc(Br)ccc32)C1.O=C1c2ccccc2C(=O)N1[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.[2H][2H]
InChIInChI=1S/C21H19BrN2O2.C21H17BrN2O2.C13H15BrN2.C13H11NO3.C10H18O5.C9H9Br.C8H5NO2.C5H6O.CH4.H2/c2*22-14-5-8-19-13(11-14)9-10-23(19)15-6-7-16(12-15)24-20(25)17-3-1-2-4-18(17)21(24)26;14-10-1-4-13-9(7-10)5-6-16(13)12-3-2-11(15)8-12;15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-9-5-4-7-2-1-3-8(7)6-9;10-7-5-3-1-2-4-6(5)8(11)9-7;6-5-3-1-2-4-5;;/h1-5,8,11,15-16H,6-7,9-10,12H2;1-5,8-11,15-16H,6-7,12H2;1,4-7,11-12H,2-3,8,15H2;1-4,8H,5-7H2;1-6H3;4-6H,1-3H2;1-4H,(H,9,10,11);1,3H,2,4H2;1H4;1H/t2*15?,16-;11-,12?;;;;;;;/m000......./s1/i;;;;;;;;;1+1D
InChIKeyFYPDTCJJPJHGST-JDPFCSCASA-N
XLogP21.85
TPSA293.40 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.63
LogP ≤ 521.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158181049?
The IUPAC name of CID 158181049 (CID 158181049) is not available.
What is the SMILES notation for CID 158181049?
The canonical SMILES for CID 158181049 is Brc1ccc2c(c1)CCC2.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.N[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.O=C1C=CCC1.O=C1CCC(N2C(=O)c3ccccc3C2=O)C1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1[C@H]1CCC(N2CCc3cc(Br)ccc32)C1.O=C1c2ccccc2C(=O)N1[C@H]1CCC(n2ccc3cc(Br)ccc32)C1.[2H][2H].
What is the InChIKey of CID 158181049?
The InChIKey is FYPDTCJJPJHGST-JDPFCSCASA-N. The full InChI is InChI=1S/C21H19BrN2O2.C21H17BrN2O2.C13H15BrN2.C13H11NO3.C10H18O5.C9H9Br.C8H5NO2.C5H6O.CH4.H2/c2*22-14-5-8-19-13(11-14)9-10-23(19)15-6-7-16(12-15)24-20(25)17-3-1-2-4-18(17)21(24)26;14-10-1-4-13-9(7-10)5-6-16(13)12-3-2-11(15)8-12;15-9-6-5-8(7-9)14-12(16)10-3-1-2-4-11(10)13(14)17;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;10-9-5-4-7-2-1-3-8(7)6-9;10-7-5-3-1-2-4-6(5)8(11)9-7;6-5-3-1-2-4-5;;/h1-5,8,11,15-16H,6-7,9-10,12H2;1-5,8-11,15-16H,6-7,12H2;1,4-7,11-12H,2-3,8,15H2;1-4,8H,5-7H2;1-6H3;4-6H,1-3H2;1-4H,(H,9,10,11);1,3H,2,4H2;1H4;1H/t2*15?,16-;11-,12?;;;;;;;/m000......./s1/i;;;;;;;;;1+1D.
What are the key properties of CID 158181049?
CID 158181049 has a molecular weight of 1993.63 g/mol, XLogP of 21.85, 6 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158181049 is sourced from PubChem (CID 158181049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).