CID 158090683

C76H89BBr3Cl3N24O6 — CID 158090683

IUPAC—
SMILESCC(C)(O)C(C)(C)O.NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCNC(=O)CCCCl)nc12.O=C(Cl)CCCCl.[H]/N=C([B])/C=C\N
InChIInChI=1S/C19H19N7O.C16H17BrClN5O.C16H16BrN5O.C12H12BrN5.C6H14O2.C4H6Cl2O.C3H5BN2/c20-19-18-14(11-26(24-18)9-8-25-7-1-2-17(25)27)13-4-3-12(10-16(13)22-19)15-5-6-21-23-15;17-10-3-4-11-12-9-23(7-6-20-14(24)2-1-5-18)22-15(12)16(19)21-13(11)8-10;17-10-3-4-11-12-9-22(7-6-21-5-1-2-14(21)23)20-15(12)16(18)19-13(11)8-10;13-7-1-2-8-9-6-18(4-3-14)17-11(9)12(15)16-10(8)5-7;1-5(2,7)6(3,4)8;5-3-1-2-4(6)7;4-3(6)1-2-5/h3-6,10-11H,1-2,7-9H2,(H2,20,22)(H,21,23);3-4,8-9H,1-2,5-7H2,(H2,19,21)(H,20,24);3-4,8-9H,1-2,5-7H2,(H2,18,19);1-2,5-6H,3-4,14H2,(H2,15,16);7-8H,1-4H3;1-3H2;1-2,6H,5H2/b;;;;;;2-1-,6-3-
InChIKeyKJJONGHZFNCTCB-YDFJPFDCSA-N
MW1791.59 g/mol
LogP11.59
Rot. Bonds20

About CID 158090683

CID 158090683 (PubChem CID 158090683) has the molecular formula C76H89BBr3Cl3N24O6 and a molecular weight of 1791.59 g/mol.

Molecular Properties

Compound NameCID 158090683
PubChem CID158090683
Molecular FormulaC76H89BBr3Cl3N24O6
Molecular Weight1791.59 g/mol
Exact Mass1786.41
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCNC(=O)CCCCl)nc12.O=C(Cl)CCCCl.[H]/N=C([B])/C=C\N
InChIInChI=1S/C19H19N7O.C16H17BrClN5O.C16H16BrN5O.C12H12BrN5.C6H14O2.C4H6Cl2O.C3H5BN2/c20-19-18-14(11-26(24-18)9-8-25-7-1-2-17(25)27)13-4-3-12(10-16(13)22-19)15-5-6-21-23-15;17-10-3-4-11-12-9-23(7-6-20-14(24)2-1-5-18)22-15(12)16(19)21-13(11)8-10;17-10-3-4-11-12-9-22(7-6-21-5-1-2-14(21)23)20-15(12)16(18)19-13(11)8-10;13-7-1-2-8-9-6-18(4-3-14)17-11(9)12(15)16-10(8)5-7;1-5(2,7)6(3,4)8;5-3-1-2-4(6)7;4-3(6)1-2-5/h3-6,10-11H,1-2,7-9H2,(H2,20,22)(H,21,23);3-4,8-9H,1-2,5-7H2,(H2,19,21)(H,20,24);3-4,8-9H,1-2,5-7H2,(H2,18,19);1-2,5-6H,3-4,14H2,(H2,15,16);7-8H,1-4H3;1-3H2;1-2,6H,5H2/b;;;;;;2-1-,6-3-
InChIKeyKJJONGHZFNCTCB-YDFJPFDCSA-N
XLogP11.59
TPSA458.74 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.59
LogP ≤ 511.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158090683?
The IUPAC name of CID 158090683 (CID 158090683) is not available.
What is the SMILES notation for CID 158090683?
The canonical SMILES for CID 158090683 is CC(C)(O)C(C)(C)O.NCCn1cc2c(n1)c(N)nc1cc(Br)ccc12.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CCCC3=O)nc12.Nc1nc2cc(Br)ccc2c2cn(CCNC(=O)CCCCl)nc12.O=C(Cl)CCCCl.[H]/N=C([B])/C=C\N.
What is the InChIKey of CID 158090683?
The InChIKey is KJJONGHZFNCTCB-YDFJPFDCSA-N. The full InChI is InChI=1S/C19H19N7O.C16H17BrClN5O.C16H16BrN5O.C12H12BrN5.C6H14O2.C4H6Cl2O.C3H5BN2/c20-19-18-14(11-26(24-18)9-8-25-7-1-2-17(25)27)13-4-3-12(10-16(13)22-19)15-5-6-21-23-15;17-10-3-4-11-12-9-23(7-6-20-14(24)2-1-5-18)22-15(12)16(19)21-13(11)8-10;17-10-3-4-11-12-9-22(7-6-21-5-1-2-14(21)23)20-15(12)16(18)19-13(11)8-10;13-7-1-2-8-9-6-18(4-3-14)17-11(9)12(15)16-10(8)5-7;1-5(2,7)6(3,4)8;5-3-1-2-4(6)7;4-3(6)1-2-5/h3-6,10-11H,1-2,7-9H2,(H2,20,22)(H,21,23);3-4,8-9H,1-2,5-7H2,(H2,19,21)(H,20,24);3-4,8-9H,1-2,5-7H2,(H2,18,19);1-2,5-6H,3-4,14H2,(H2,15,16);7-8H,1-4H3;1-3H2;1-2,6H,5H2/b;;;;;;2-1-,6-3-.
What are the key properties of CID 158090683?
CID 158090683 has a molecular weight of 1791.59 g/mol, XLogP of 11.59, 20 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158090683 is sourced from PubChem (CID 158090683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).