CID 157447361

C81H71B3BrN15O2P2 — CID 157447361

IUPAC—
SMILESC.Cc1c(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)cnc2ccccc12.Cc1c(Br)cnc2ccccc12.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cnc4ccccc4c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C25H19BN5P.C24H17N5.C21H23B2N4O2P.C10H8BrN.CH4/c1-15-17-7-3-4-8-20(17)27-14-19(15)16-11-12-23-18(13-16)24(30-31(23)32(2)26)25-28-21-9-5-6-10-22(21)29-25;1-14-16-6-2-3-7-19(16)25-13-18(14)15-10-11-20-17(12-15)23(29-28-20)24-26-21-8-4-5-9-22(21)27-24;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-7-8-4-2-3-5-10(8)12-6-9(7)11;/h3-14H,1-2H3,(H,28,29);2-13H,1H3,(H,26,27)(H,28,29);6-12H,1-5H3,(H,24,25);2-6H,1H3;1H4
InChIKeyOXIKWWOWJVIRKG-UHFFFAOYSA-N
MW1460.85 g/mol
LogP19.47
Rot. Bonds8

About CID 157447361

CID 157447361 (PubChem CID 157447361) has the molecular formula C81H71B3BrN15O2P2 and a molecular weight of 1460.85 g/mol.

Molecular Properties

Compound NameCID 157447361
PubChem CID157447361
Molecular FormulaC81H71B3BrN15O2P2
Molecular Weight1460.85 g/mol
Exact Mass1459.49
IUPAC Name—
SMILESC.Cc1c(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)cnc2ccccc12.Cc1c(Br)cnc2ccccc12.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cnc4ccccc4c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C25H19BN5P.C24H17N5.C21H23B2N4O2P.C10H8BrN.CH4/c1-15-17-7-3-4-8-20(17)27-14-19(15)16-11-12-23-18(13-16)24(30-31(23)32(2)26)25-28-21-9-5-6-10-22(21)29-25;1-14-16-6-2-3-7-19(16)25-13-18(14)15-10-11-20-17(12-15)23(29-28-20)24-26-21-8-4-5-9-22(21)27-24;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-7-8-4-2-3-5-10(8)12-6-9(7)11;/h3-14H,1-2H3,(H,28,29);2-13H,1H3,(H,26,27)(H,28,29);6-12H,1-5H3,(H,24,25);2-6H,1H3;1H4
InChIKeyOXIKWWOWJVIRKG-UHFFFAOYSA-N
XLogP19.47
TPSA207.49 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.85
LogP ≤ 519.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 157447361?
The IUPAC name of CID 157447361 (CID 157447361) is not available.
What is the SMILES notation for CID 157447361?
The canonical SMILES for CID 157447361 is C.Cc1c(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)cnc2ccccc12.Cc1c(Br)cnc2ccccc12.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cnc4ccccc4c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of CID 157447361?
The InChIKey is OXIKWWOWJVIRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN5P.C24H17N5.C21H23B2N4O2P.C10H8BrN.CH4/c1-15-17-7-3-4-8-20(17)27-14-19(15)16-11-12-23-18(13-16)24(30-31(23)32(2)26)25-28-21-9-5-6-10-22(21)29-25;1-14-16-6-2-3-7-19(16)25-13-18(14)15-10-11-20-17(12-15)23(29-28-20)24-26-21-8-4-5-9-22(21)27-24;1-20(2)21(3,4)29-23(28-20)13-10-11-17-14(12-13)18(26-27(17)30(5)22)19-24-15-8-6-7-9-16(15)25-19;1-7-8-4-2-3-5-10(8)12-6-9(7)11;/h3-14H,1-2H3,(H,28,29);2-13H,1H3,(H,26,27)(H,28,29);6-12H,1-5H3,(H,24,25);2-6H,1H3;1H4.
What are the key properties of CID 157447361?
CID 157447361 has a molecular weight of 1460.85 g/mol, XLogP of 19.47, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157447361 is sourced from PubChem (CID 157447361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).