CID 158801846

C76H61B2N17OP2 — CID 158801846

IUPAC—
SMILESCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C26H22BN6P.C25H19BN5OP.C25H20N6/c1-28-13-18-7-5-9-22-24(18)31-26(30-22)25-20-12-16(10-11-23(20)33(32-25)34(2)27)21-15-29-14-17-6-3-4-8-19(17)21;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-26-12-17-6-4-8-22-23(17)29-25(28-22)24-19-11-15(9-10-21(19)30-31-24)20-14-27-13-16-5-2-3-7-18(16)20/h3-12,14-15,28H,13H2,1-2H3,(H,30,31);2-13,32H,14H2,1H3,(H,28,29);2-11,13-14,26H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyHWWRAIFNLFULFK-UHFFFAOYSA-N
MW1312.01 g/mol
LogP15.76
Rot. Bonds13

About CID 158801846

CID 158801846 (PubChem CID 158801846) has the molecular formula C76H61B2N17OP2 and a molecular weight of 1312.01 g/mol.

Molecular Properties

Compound NameCID 158801846
PubChem CID158801846
Molecular FormulaC76H61B2N17OP2
Molecular Weight1312.01 g/mol
Exact Mass1311.49
IUPAC Name—
SMILESCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C26H22BN6P.C25H19BN5OP.C25H20N6/c1-28-13-18-7-5-9-22-24(18)31-26(30-22)25-20-12-16(10-11-23(20)33(32-25)34(2)27)21-15-29-14-17-6-3-4-8-19(17)21;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-26-12-17-6-4-8-22-23(17)29-25(28-22)24-19-11-15(9-10-21(19)30-31-24)20-14-27-13-16-5-2-3-7-18(16)20/h3-12,14-15,28H,13H2,1-2H3,(H,30,31);2-13,32H,14H2,1H3,(H,28,29);2-11,13-14,26H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyHWWRAIFNLFULFK-UHFFFAOYSA-N
XLogP15.76
TPSA233.32 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001312.01
LogP ≤ 515.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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 158801846?
The IUPAC name of CID 158801846 (CID 158801846) is not available.
What is the SMILES notation for CID 158801846?
The canonical SMILES for CID 158801846 is CNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of CID 158801846?
The InChIKey is HWWRAIFNLFULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BN6P.C25H19BN5OP.C25H20N6/c1-28-13-18-7-5-9-22-24(18)31-26(30-22)25-20-12-16(10-11-23(20)33(32-25)34(2)27)21-15-29-14-17-6-3-4-8-19(17)21;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-26-12-17-6-4-8-22-23(17)29-25(28-22)24-19-11-15(9-10-21(19)30-31-24)20-14-27-13-16-5-2-3-7-18(16)20/h3-12,14-15,28H,13H2,1-2H3,(H,30,31);2-13,32H,14H2,1H3,(H,28,29);2-11,13-14,26H,12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of CID 158801846?
CID 158801846 has a molecular weight of 1312.01 g/mol, XLogP of 15.76, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158801846 is sourced from PubChem (CID 158801846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).