CID 158289978

C76H108B2Br2N24O9P4 — CID 158289978

IUPAC—
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(P(C)(=O)O)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(Br)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCOP(C)OCC.[B][B]
InChIInChI=1S/C19H26BrN6O2P.C19H27N6O2P.C17H23N6O3P.C16H19BrN6.C5H13O2P.B2/c1-4-6-10-22-19-24-16(21)15-17(25-19)26(18(20)23-15)12-13-8-7-9-14(11-13)29(3,27)28-5-2;1-4-6-10-21-19-23-17(20)16-18(24-19)25(13-22-16)12-14-8-7-9-15(11-14)28(3,26)27-5-2;1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-11-6-5-7-12(9-11)27(2,25)26;1-2-3-7-19-16-21-14(18)13-15(22-16)23(10-20-13)9-11-5-4-6-12(17)8-11;1-4-6-8(3)7-5-2;1-2/h7-9,11H,4-6,10,12H2,1-3H3,(H3,21,22,24,25);7-9,11,13H,4-6,10,12H2,1-3H3,(H3,20,21,23,24);5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H,25,26)(H3,18,19,21,22);4-6,8,10H,2-3,7,9H2,1H3,(H3,18,19,21,22);4-5H2,1-3H3;
InChIKeyHWIZGDPDLHKQNI-UHFFFAOYSA-N
MW1807.19 g/mol
LogP13.40
Rot. Bonds35

About CID 158289978

CID 158289978 (PubChem CID 158289978) has the molecular formula C76H108B2Br2N24O9P4 and a molecular weight of 1807.19 g/mol.

Molecular Properties

Compound NameCID 158289978
PubChem CID158289978
Molecular FormulaC76H108B2Br2N24O9P4
Molecular Weight1807.19 g/mol
Exact Mass1804.62
IUPAC Name—
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(P(C)(=O)O)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(Br)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCOP(C)OCC.[B][B]
InChIInChI=1S/C19H26BrN6O2P.C19H27N6O2P.C17H23N6O3P.C16H19BrN6.C5H13O2P.B2/c1-4-6-10-22-19-24-16(21)15-17(25-19)26(18(20)23-15)12-13-8-7-9-14(11-13)29(3,27)28-5-2;1-4-6-10-21-19-23-17(20)16-18(24-19)25(13-22-16)12-14-8-7-9-15(11-14)28(3,26)27-5-2;1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-11-6-5-7-12(9-11)27(2,25)26;1-2-3-7-19-16-21-14(18)13-15(22-16)23(10-20-13)9-11-5-4-6-12(17)8-11;1-4-6-8(3)7-5-2;1-2/h7-9,11H,4-6,10,12H2,1-3H3,(H3,21,22,24,25);7-9,11,13H,4-6,10,12H2,1-3H3,(H3,20,21,23,24);5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H,25,26)(H3,18,19,21,22);4-6,8,10H,2-3,7,9H2,1H3,(H3,18,19,21,22);4-5H2,1-3H3;
InChIKeyHWIZGDPDLHKQNI-UHFFFAOYSA-N
XLogP13.40
TPSA454.93 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001807.19
LogP ≤ 513.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158289978?
The IUPAC name of CID 158289978 (CID 158289978) is not available.
What is the SMILES notation for CID 158289978?
The canonical SMILES for CID 158289978 is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(P(C)(=O)O)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(Br)c3)c2n1.CCCCNc1nc(N)c2ncn(Cc3cccc(P(C)(=O)OCC)c3)c2n1.CCOP(C)OCC.[B][B].
What is the InChIKey of CID 158289978?
The InChIKey is HWIZGDPDLHKQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN6O2P.C19H27N6O2P.C17H23N6O3P.C16H19BrN6.C5H13O2P.B2/c1-4-6-10-22-19-24-16(21)15-17(25-19)26(18(20)23-15)12-13-8-7-9-14(11-13)29(3,27)28-5-2;1-4-6-10-21-19-23-17(20)16-18(24-19)25(13-22-16)12-14-8-7-9-15(11-14)28(3,26)27-5-2;1-3-4-8-19-16-21-14(18)13-15(22-16)23(17(24)20-13)10-11-6-5-7-12(9-11)27(2,25)26;1-2-3-7-19-16-21-14(18)13-15(22-16)23(10-20-13)9-11-5-4-6-12(17)8-11;1-4-6-8(3)7-5-2;1-2/h7-9,11H,4-6,10,12H2,1-3H3,(H3,21,22,24,25);7-9,11,13H,4-6,10,12H2,1-3H3,(H3,20,21,23,24);5-7,9H,3-4,8,10H2,1-2H3,(H,20,24)(H,25,26)(H3,18,19,21,22);4-6,8,10H,2-3,7,9H2,1H3,(H3,18,19,21,22);4-5H2,1-3H3;.
What are the key properties of CID 158289978?
CID 158289978 has a molecular weight of 1807.19 g/mol, XLogP of 13.40, 35 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158289978 is sourced from PubChem (CID 158289978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).