CID 157068745

C142H88B2BrClN13O2S — CID 157068745

About CID 157068745

CID 157068745 (PubChem CID 157068745) has the molecular formula C142H88B2BrClN13O2S and a molecular weight of 2177.40 g/mol.

Molecular Properties

• Compound Name: CID 157068745
• PubChem CID: 157068745
• Molecular Formula: C142H88B2BrClN13O2S
• Molecular Weight: 2177.40 g/mol
• Exact Mass: 2174.60
• IUPAC Name: —
• SMILES: Brc1ccc2[nH]c3cc4c5ccccc5n5c6ccccc6c(c3c2c1)c45.Clc1nc(-c2ccccc2)c2ccccc2n1.OB(O)c1ccccc1.[B]=NS.c1ccc(-c2ccc3[nH]c4cc5c6ccccc6n6c7ccccc7c(c4c3c2)c56)cc1.c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccccc3)c3ccccc3n2)c45)cc1.c1ccc2c(c1)[nH]c1cc3c4ccccc4n4c5ccccc5c(c12)c34
• InChI: InChI=1S/C44H26N4.C30H18N2.C24H13BrN2.C24H14N2.C14H9ClN2.C6H7BO2.BHNS/c1-3-13-27(14-4-1)29-23-24-38-34(25-29)40-39(48(38)44-45-35-20-10-7-18-31(35)42(46-44)28-15-5-2-6-16-28)26-33-30-17-8-11-21-36(30)47-37-22-12-9-19-32(37)41(40)43(33)47;1-2-8-18(9-3-1)19-14-15-24-23(16-19)28-25(31-24)17-22-20-10-4-6-12-26(20)32-27-13-7-5-11-21(27)29(28)30(22)32;25-13-9-10-18-17(11-13)22-19(26-18)12-16-14-5-1-3-7-20(14)27-21-8-4-2-6-15(21)23(22)24(16)27;1-4-10-18-15(8-1)22-19(25-18)13-17-14-7-2-5-11-20(14)26-21-12-6-3-9-16(21)23(22)24(17)26;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;8-7(9)6-4-2-1-3-5-6;1-2-3/h1-26H;1-17,31H;1-12,26H;1-13,25H;1-9H;1-5,8-9H;3H
• InChIKey: WGRGOHCCQRZMCV-UHFFFAOYSA-N
• XLogP: 36.55
• TPSA: 174.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.40
LogP ≤ 5	36.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157068745?

The IUPAC name of CID 157068745 (CID 157068745) is not available.

What is the SMILES notation for CID 157068745?

The canonical SMILES for CID 157068745 is Brc1ccc2[nH]c3cc4c5ccccc5n5c6ccccc6c(c3c2c1)c45.Clc1nc(-c2ccccc2)c2ccccc2n1.OB(O)c1ccccc1.[B]=NS.c1ccc(-c2ccc3[nH]c4cc5c6ccccc6n6c7ccccc7c(c4c3c2)c56)cc1.c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccccc3)c3ccccc3n2)c45)cc1.c1ccc2c(c1)[nH]c1cc3c4ccccc4n4c5ccccc5c(c12)c34.

What is the InChIKey of CID 157068745?

The InChIKey is WGRGOHCCQRZMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4.C30H18N2.C24H13BrN2.C24H14N2.C14H9ClN2.C6H7BO2.BHNS/c1-3-13-27(14-4-1)29-23-24-38-34(25-29)40-39(48(38)44-45-35-20-10-7-18-31(35)42(46-44)28-15-5-2-6-16-28)26-33-30-17-8-11-21-36(30)47-37-22-12-9-19-32(37)41(40)43(33)47;1-2-8-18(9-3-1)19-14-15-24-23(16-19)28-25(31-24)17-22-20-10-4-6-12-26(20)32-27-13-7-5-11-21(27)29(28)30(22)32;25-13-9-10-18-17(11-13)22-19(26-18)12-16-14-5-1-3-7-20(14)27-21-8-4-2-6-15(21)23(22)24(16)27;1-4-10-18-15(8-1)22-19(25-18)13-17-14-7-2-5-11-20(14)26-21-12-6-3-9-16(21)23(22)24(17)26;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;8-7(9)6-4-2-1-3-5-6;1-2-3/h1-26H;1-17,31H;1-12,26H;1-13,25H;1-9H;1-5,8-9H;3H.

What are the key properties of CID 157068745?

CID 157068745 has a molecular weight of 2177.40 g/mol, XLogP of 36.55, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157068745 is sourced from PubChem (CID 157068745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).