CID 159087671

C100H123ClN14O9P3S3Tl3-2 — CID 159087671

IUPAC—

SMILESCl[Tl].Cn1cc(C2=CCCCC2)c2ccc([N+](=O)[O-])cc21.Cn1cc(C2CCCCC2)c2ccc(N)cc21.Nc1ccc2c(C3CCCCC3)c[nH]c2c1.Nc1ccc2c(C3CCCCC3)cn([Tl])c2c1.O=C1CCCCC1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)cn([Tl])c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.P.P.P=S.[SH-].[SH-]

InChIInChI=1S/C15H16N2O2.C15H20N2.C14H14N2O2.C14H13N2O2.C14H18N2.C14H17N2.C8H6N2O2.C6H10O.ClH.HPS.2H3P.2H2S.3Tl/c1-16-10-14(11-5-3-2-4-6-11)13-8-7-12(17(18)19)9-15(13)16;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17;2*17-16(18)11-6-7-12-13(9-15-14(12)8-11)10-4-2-1-3-5-10;2*15-11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-10(12)7-2-1-6-3-4-9-8(6)5-7;7-6-4-2-1-3-5-6;;1-2;;;;;;;/h5,7-10H,2-4,6H2,1H3;7-11H,2-6,16H2,1H3;4,6-9,15H,1-3,5H2;4,6-9H,1-3,5H2;6-10,16H,1-5,15H2;6-10H,1-5,15H2;1-5,9H;1-5H2;1H;1H;2*1H3;2*1H2;;;/q;;;-1;;-1;;;;;;;;;3*+1/p-3

InChIKeyQRHQELOGFHSIBS-UHFFFAOYSA-K

MW2502.90 g/mol

LogP26.40

Rot. Bonds10

About CID 159087671

CID 159087671 (PubChem CID 159087671) has the molecular formula C100H123ClN14O9P3S3Tl3-2 and a molecular weight of 2502.90 g/mol.

Molecular Properties

Compound Name	CID 159087671
PubChem CID	159087671
Molecular Formula	C100H123ClN14O9P3S3Tl3-2
Molecular Weight	2502.90 g/mol
Exact Mass	2502.69
IUPAC Name	—
SMILES	Cl[Tl].Cn1cc(C2=CCCCC2)c2ccc([N+](=O)[O-])cc21.Cn1cc(C2CCCCC2)c2ccc(N)cc21.Nc1ccc2c(C3CCCCC3)c[nH]c2c1.Nc1ccc2c(C3CCCCC3)cn([Tl])c2c1.O=C1CCCCC1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)cn([Tl])c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.P.P.P=S.[SH-].[SH-]
InChI	InChI=1S/C15H16N2O2.C15H20N2.C14H14N2O2.C14H13N2O2.C14H18N2.C14H17N2.C8H6N2O2.C6H10O.ClH.HPS.2H3P.2H2S.3Tl/c1-16-10-14(11-5-3-2-4-6-11)13-8-7-12(17(18)19)9-15(13)16;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17;217-16(18)11-6-7-12-13(9-15-14(12)8-11)10-4-2-1-3-5-10;215-11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-10(12)7-2-1-6-3-4-9-8(6)5-7;7-6-4-2-1-3-5-6;;1-2;;;;;;;/h5,7-10H,2-4,6H2,1H3;7-11H,2-6,16H2,1H3;4,6-9,15H,1-3,5H2;4,6-9H,1-3,5H2;6-10,16H,1-5,15H2;6-10H,1-5,15H2;1-5,9H;1-5H2;1H;1H;21H3;21H2;;;/q;;;-1;;-1;;;;;;;;;3*+1/p-3
InChIKey	QRHQELOGFHSIBS-UHFFFAOYSA-K
XLogP	26.40
TPSA	334.78 Å²
H-Bond Donors	6
H-Bond Acceptors	19
Rotatable Bonds	10
Heavy Atoms	133
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2502.90
LogP ≤ 5	26.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159087671?

The IUPAC name of CID 159087671 (CID 159087671) is not available.

What is the SMILES notation for CID 159087671?

The canonical SMILES for CID 159087671 is Cl[Tl].Cn1cc(C2=CCCCC2)c2ccc([N+](=O)[O-])cc21.Cn1cc(C2CCCCC2)c2ccc(N)cc21.Nc1ccc2c(C3CCCCC3)c[nH]c2c1.Nc1ccc2c(C3CCCCC3)cn([Tl])c2c1.O=C1CCCCC1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)c[nH]c2c1.O=[N+]([O-])c1ccc2c(C3=CCCCC3)cn([Tl])c2c1.O=[N+]([O-])c1ccc2cc[nH]c2c1.P.P.P=S.[SH-].[SH-].

What is the InChIKey of CID 159087671?

The InChIKey is QRHQELOGFHSIBS-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H16N2O2.C15H20N2.C14H14N2O2.C14H13N2O2.C14H18N2.C14H17N2.C8H6N2O2.C6H10O.ClH.HPS.2H3P.2H2S.3Tl/c1-16-10-14(11-5-3-2-4-6-11)13-8-7-12(17(18)19)9-15(13)16;1-17-10-14(11-5-3-2-4-6-11)13-8-7-12(16)9-15(13)17;2*17-16(18)11-6-7-12-13(9-15-14(12)8-11)10-4-2-1-3-5-10;2*15-11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10;11-10(12)7-2-1-6-3-4-9-8(6)5-7;7-6-4-2-1-3-5-6;;1-2;;;;;;;/h5,7-10H,2-4,6H2,1H3;7-11H,2-6,16H2,1H3;4,6-9,15H,1-3,5H2;4,6-9H,1-3,5H2;6-10,16H,1-5,15H2;6-10H,1-5,15H2;1-5,9H;1-5H2;1H;1H;2*1H3;2*1H2;;;/q;;;-1;;-1;;;;;;;;;3*+1/p-3.

What are the key properties of CID 159087671?

CID 159087671 has a molecular weight of 2502.90 g/mol, XLogP of 26.40, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159087671 is sourced from PubChem (CID 159087671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).