CID 157429878

C63H61BBrCl2F4N16O13 — CID 157429878

IUPAC—

SMILESBr.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCc1nn[nH]n1.[B]

InChIInChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C3H7N5.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;4-2-1-3-5-7-8-6-3;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);1-2,4H2,(H,5,6,7,8);;1H/t19-,27+;18-,24+;;;/m11.../s1

InChIKeyAOSOFQCVFVXZGV-UOCXFEIJSA-N

MW1487.89 g/mol

LogP7.61

Rot. Bonds22

About CID 157429878

CID 157429878 (PubChem CID 157429878) has the molecular formula C63H61BBrCl2F4N16O13 and a molecular weight of 1487.89 g/mol.

Molecular Properties

Compound Name	CID 157429878
PubChem CID	157429878
Molecular Formula	C63H61BBrCl2F4N16O13
Molecular Weight	1487.89 g/mol
Exact Mass	1485.32
IUPAC Name	—
SMILES	Br.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCc1nn[nH]n1.[B]
InChI	InChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C3H7N5.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;4-2-1-3-5-7-8-6-3;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);1-2,4H2,(H,5,6,7,8);;1H/t19-,27+;18-,24+;;;/m11.../s1
InChIKey	AOSOFQCVFVXZGV-UOCXFEIJSA-N
XLogP	7.61
TPSA	382.73 Å²
H-Bond Donors	5
H-Bond Acceptors	22
Rotatable Bonds	22
Heavy Atoms	100
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.89
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157429878?

The IUPAC name of CID 157429878 (CID 157429878) is not available.

What is the SMILES notation for CID 157429878?

The canonical SMILES for CID 157429878 is Br.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCCc3nn[nH]n3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCCc1nn[nH]n1.[B].

What is the InChIKey of CID 157429878?

The InChIKey is AOSOFQCVFVXZGV-UOCXFEIJSA-N. The full InChI is InChI=1S/C31H25ClF2N4O8.C29H28ClF2N7O5.C3H7N5.B.BrH/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-16(40)21-14-38(23-11-19(8-9-20(21)23)44-27(42)7-3-6-25-34-36-37-35-25)15-26(41)39-13-18(31)10-24(39)29(43)33-12-17-4-2-5-22(30)28(17)32;4-2-1-3-5-7-8-6-3;;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2,4-5,8-9,11,14,18,24H,3,6-7,10,12-13,15H2,1H3,(H,33,43)(H,34,35,36,37);1-2,4H2,(H,5,6,7,8);;1H/t19-,27+;18-,24+;;;/m11.../s1.

What are the key properties of CID 157429878?

CID 157429878 has a molecular weight of 1487.89 g/mol, XLogP of 7.61, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157429878 is sourced from PubChem (CID 157429878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).