CID 157287050

C81H76B2N18OP2 — CID 157287050

IUPAC—
SMILESC.CCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNCC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C27H24BN6P.C26H22N6.C25H19BN5OP.C2H7N.CH4/c1-3-29-15-19-8-6-10-23-25(19)32-27(31-23)26-21-13-17(11-12-24(21)34(33-26)35(2)28)22-16-30-14-18-7-4-5-9-20(18)22;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(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;1-2-3;/h4-14,16,29H,3,15H2,1-2H3,(H,31,32);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-13,32H,14H2,1H3,(H,28,29);2-3H2,1H3;1H4
InChIKeyRNKLCJGQLKZKBA-UHFFFAOYSA-N
MW1401.20 g/mol
LogP17.14
Rot. Bonds15

About CID 157287050

CID 157287050 (PubChem CID 157287050) has the molecular formula C81H76B2N18OP2 and a molecular weight of 1401.20 g/mol.

Molecular Properties

Compound NameCID 157287050
PubChem CID157287050
Molecular FormulaC81H76B2N18OP2
Molecular Weight1401.20 g/mol
Exact Mass1400.61
IUPAC Name—
SMILESC.CCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNCC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
InChIInChI=1S/C27H24BN6P.C26H22N6.C25H19BN5OP.C2H7N.CH4/c1-3-29-15-19-8-6-10-23-25(19)32-27(31-23)26-21-13-17(11-12-24(21)34(33-26)35(2)28)22-16-30-14-18-7-4-5-9-20(18)22;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(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;1-2-3;/h4-14,16,29H,3,15H2,1-2H3,(H,31,32);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-13,32H,14H2,1H3,(H,28,29);2-3H2,1H3;1H4
InChIKeyRNKLCJGQLKZKBA-UHFFFAOYSA-N
XLogP17.14
TPSA259.34 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.20
LogP ≤ 517.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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 157287050?
The IUPAC name of CID 157287050 (CID 157287050) is not available.
What is the SMILES notation for CID 157287050?
The canonical SMILES for CID 157287050 is C.CCN.CCNCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.[B]P(C)n1nc(-c2nc3c(CNCC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.
What is the InChIKey of CID 157287050?
The InChIKey is RNKLCJGQLKZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BN6P.C26H22N6.C25H19BN5OP.C2H7N.CH4/c1-3-29-15-19-8-6-10-23-25(19)32-27(31-23)26-21-13-17(11-12-24(21)34(33-26)35(2)28)22-16-30-14-18-7-4-5-9-20(18)22;1-2-27-14-18-7-5-9-23-24(18)30-26(29-23)25-20-12-16(10-11-22(20)31-32-25)21-15-28-13-17-6-3-4-8-19(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;1-2-3;/h4-14,16,29H,3,15H2,1-2H3,(H,31,32);3-13,15,27H,2,14H2,1H3,(H,29,30)(H,31,32);2-13,32H,14H2,1H3,(H,28,29);2-3H2,1H3;1H4.
What are the key properties of CID 157287050?
CID 157287050 has a molecular weight of 1401.20 g/mol, XLogP of 17.14, 15 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157287050 is sourced from PubChem (CID 157287050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).