CID 158961873

C88H98BrCs2FKN14O14 — CID 158961873

IUPAC—

SMILESBrCc1cccnc1.C1CCOC1.CC(C)(C)[O-].CN(C)CCCn1nc(C2=C(c3cn(Cc4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(Cc2cccnc2)c2ccccc12.O=CO[O-].[2H]CF.[Cs+].[Cs].[K+]

InChIInChI=1S/C30H28N6O2.C17H14N2O3.C14H20N4O.C11H9NO3.C6H6BrN.C4H8O.C4H9O.CH3F.CH2O3.2Cs.K/c1-34(2)15-8-16-36-25-13-6-4-11-22(25)28(33-36)27-26(29(37)32-30(27)38)23-19-35(18-20-9-7-14-31-17-20)24-12-5-3-10-21(23)24;1-22-17(21)16(20)14-11-19(10-12-5-4-8-18-9-12)15-7-3-2-6-13(14)15;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;7-4-6-2-1-3-8-5-6;1-2-4-5-3-1;1-4(2,3)5;1-2;2-1-4-3;;;/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,32,37,38);2-9,11H,10H2,1H3;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);2-6,12H,1H3;1-3,5H,4H2;1-4H2;1-3H3;1H3;1,3H;;;/q;;;;;;-1;;;;2*+1/p-1/i;;;;;;;1D;;;;

InChIKeyQFWWMXQNILNQGI-IEHJNSKQSA-M

MW1980.65 g/mol

LogP4.50

Rot. Bonds22

About CID 158961873

CID 158961873 (PubChem CID 158961873) has the molecular formula C88H98BrCs2FKN14O14 and a molecular weight of 1980.65 g/mol.

Molecular Properties

Compound Name	CID 158961873
PubChem CID	158961873
Molecular Formula	C88H98BrCs2FKN14O14
Molecular Weight	1980.65 g/mol
Exact Mass	1978.44
IUPAC Name	—
SMILES	BrCc1cccnc1.C1CCOC1.CC(C)(C)[O-].CN(C)CCCn1nc(C2=C(c3cn(Cc4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(Cc2cccnc2)c2ccccc12.O=CO[O-].[2H]CF.[Cs+].[Cs].[K+]
InChI	InChI=1S/C30H28N6O2.C17H14N2O3.C14H20N4O.C11H9NO3.C6H6BrN.C4H8O.C4H9O.CH3F.CH2O3.2Cs.K/c1-34(2)15-8-16-36-25-13-6-4-11-22(25)28(33-36)27-26(29(37)32-30(27)38)23-19-35(18-20-9-7-14-31-17-20)24-12-5-3-10-21(23)24;1-22-17(21)16(20)14-11-19(10-12-5-4-8-18-9-12)15-7-3-2-6-13(14)15;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;7-4-6-2-1-3-8-5-6;1-2-4-5-3-1;1-4(2,3)5;1-2;2-1-4-3;;;/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,32,37,38);2-9,11H,10H2,1H3;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);2-6,12H,1H3;1-3,5H,4H2;1-4H2;1-3H3;1H3;1,3H;;;/q;;;;;;-1;;;;2*+1/p-1/i;;;;;;;1D;;;;
InChIKey	QFWWMXQNILNQGI-IEHJNSKQSA-M
XLogP	4.50
TPSA	364.09 Å²
H-Bond Donors	3
H-Bond Acceptors	25
Rotatable Bonds	22
Heavy Atoms	121
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1980.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158961873?

The IUPAC name of CID 158961873 (CID 158961873) is not available.

What is the SMILES notation for CID 158961873?

The canonical SMILES for CID 158961873 is BrCc1cccnc1.C1CCOC1.CC(C)(C)[O-].CN(C)CCCn1nc(C2=C(c3cn(Cc4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21.CN(C)CCCn1nc(CC(N)=O)c2ccccc21.COC(=O)C(=O)c1c[nH]c2ccccc12.COC(=O)C(=O)c1cn(Cc2cccnc2)c2ccccc12.O=CO[O-].[2H]CF.[Cs+].[Cs].[K+].

What is the InChIKey of CID 158961873?

The InChIKey is QFWWMXQNILNQGI-IEHJNSKQSA-M. The full InChI is InChI=1S/C30H28N6O2.C17H14N2O3.C14H20N4O.C11H9NO3.C6H6BrN.C4H8O.C4H9O.CH3F.CH2O3.2Cs.K/c1-34(2)15-8-16-36-25-13-6-4-11-22(25)28(33-36)27-26(29(37)32-30(27)38)23-19-35(18-20-9-7-14-31-17-20)24-12-5-3-10-21(23)24;1-22-17(21)16(20)14-11-19(10-12-5-4-8-18-9-12)15-7-3-2-6-13(14)15;1-17(2)8-5-9-18-13-7-4-3-6-11(13)12(16-18)10-14(15)19;1-15-11(14)10(13)8-6-12-9-5-3-2-4-7(8)9;7-4-6-2-1-3-8-5-6;1-2-4-5-3-1;1-4(2,3)5;1-2;2-1-4-3;;;/h3-7,9-14,17,19H,8,15-16,18H2,1-2H3,(H,32,37,38);2-9,11H,10H2,1H3;3-4,6-7H,5,8-10H2,1-2H3,(H2,15,19);2-6,12H,1H3;1-3,5H,4H2;1-4H2;1-3H3;1H3;1,3H;;;/q;;;;;;-1;;;;2*+1/p-1/i;;;;;;;1D;;;;.

What are the key properties of CID 158961873?

CID 158961873 has a molecular weight of 1980.65 g/mol, XLogP of 4.50, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158961873 is sourced from PubChem (CID 158961873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).