CID 157121234

C84H80B3Br4N17O2P2 — CID 157121234

IUPAC—
SMILESCc1c(Br)cncc1Br.Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1cncc(Br)c1C.Cc1cncc(Br)c1C.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(C)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H19BN5P.C21H23B2N4O2P.C21H17N5.2C7H8BrN.C6H5Br2N/c1-13-11-24-12-17(14(13)2)15-8-9-20-16(10-15)21(27-28(20)29(3)23)22-25-18-6-4-5-7-19(18)26-22;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;1-12-10-22-11-16(13(12)2)14-7-8-17-15(9-14)20(26-25-17)21-23-18-5-3-4-6-19(18)24-21;2*1-5-3-9-4-7(8)6(5)2;1-4-5(7)2-9-3-6(4)8/h4-12H,1-3H3,(H,25,26);6-12H,1-5H3,(H,24,25);3-11H,1-2H3,(H,23,24)(H,25,26);2*3-4H,1-2H3;2-3H,1H3
InChIKeyFHDJTCBSARJQRF-UHFFFAOYSA-N
MW1773.68 g/mol
LogP21.68
Rot. Bonds8

About CID 157121234

CID 157121234 (PubChem CID 157121234) has the molecular formula C84H80B3Br4N17O2P2 and a molecular weight of 1773.68 g/mol.

Molecular Properties

Compound NameCID 157121234
PubChem CID157121234
Molecular FormulaC84H80B3Br4N17O2P2
Molecular Weight1773.68 g/mol
Exact Mass1769.32
IUPAC Name—
SMILESCc1c(Br)cncc1Br.Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1cncc(Br)c1C.Cc1cncc(Br)c1C.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(C)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H19BN5P.C21H23B2N4O2P.C21H17N5.2C7H8BrN.C6H5Br2N/c1-13-11-24-12-17(14(13)2)15-8-9-20-16(10-15)21(27-28(20)29(3)23)22-25-18-6-4-5-7-19(18)26-22;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;1-12-10-22-11-16(13(12)2)14-7-8-17-15(9-14)20(26-25-17)21-23-18-5-3-4-6-19(18)24-21;2*1-5-3-9-4-7(8)6(5)2;1-4-5(7)2-9-3-6(4)8/h4-12H,1-3H3,(H,25,26);6-12H,1-5H3,(H,24,25);3-11H,1-2H3,(H,23,24)(H,25,26);2*3-4H,1-2H3;2-3H,1H3
InChIKeyFHDJTCBSARJQRF-UHFFFAOYSA-N
XLogP21.68
TPSA233.27 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.68
LogP ≤ 521.68
H-Bond Donors ≤ 54
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 157121234?
The IUPAC name of CID 157121234 (CID 157121234) is not available.
What is the SMILES notation for CID 157121234?
The canonical SMILES for CID 157121234 is Cc1c(Br)cncc1Br.Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C.Cc1cncc(Br)c1C.Cc1cncc(Br)c1C.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(-c3cncc(C)c3C)ccc21.[B]P(C)n1nc(-c2nc3ccccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of CID 157121234?
The InChIKey is FHDJTCBSARJQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN5P.C21H23B2N4O2P.C21H17N5.2C7H8BrN.C6H5Br2N/c1-13-11-24-12-17(14(13)2)15-8-9-20-16(10-15)21(27-28(20)29(3)23)22-25-18-6-4-5-7-19(18)26-22;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;1-12-10-22-11-16(13(12)2)14-7-8-17-15(9-14)20(26-25-17)21-23-18-5-3-4-6-19(18)24-21;2*1-5-3-9-4-7(8)6(5)2;1-4-5(7)2-9-3-6(4)8/h4-12H,1-3H3,(H,25,26);6-12H,1-5H3,(H,24,25);3-11H,1-2H3,(H,23,24)(H,25,26);2*3-4H,1-2H3;2-3H,1H3.
What are the key properties of CID 157121234?
CID 157121234 has a molecular weight of 1773.68 g/mol, XLogP of 21.68, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157121234 is sourced from PubChem (CID 157121234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).