CID 160591913

C115H101CuN23Pt3S2 — CID 160591913

IUPAC—

SMILESCC1(C)C=C2N=C1c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C1=NC(=CC1(C)C)C2(C)C.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.[Cu+2].[Pt+2].[Pt+2].[Pt+2]

InChIInChI=1S/2C30H26N8.C30H32N2.C25H17N5S2.Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)17-23-30(7,8)24-18-28(3,4)26(32-24)20-12-10-14-22(16-20)29(5,6)21-13-9-11-19(15-21)25(27)31-23;1-25(2)23-28-21(14-31-23)16-8-19(12-26-10-16)30(18-6-4-3-5-7-18)20-9-17(11-27-13-20)22-15-32-24(25)29-22;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;3-7,10-15H,1-2H3;;;;/q4*-2;4*+2

InChIKeyXBBKRSZKFFBTOS-UHFFFAOYSA-N

MW2518.15 g/mol

LogP23.62

Rot. Bonds5

About CID 160591913

CID 160591913 (PubChem CID 160591913) has the molecular formula C115H101CuN23Pt3S2 and a molecular weight of 2518.15 g/mol.

Molecular Properties

Compound Name	CID 160591913
PubChem CID	160591913
Molecular Formula	C115H101CuN23Pt3S2
Molecular Weight	2518.15 g/mol
Exact Mass	2515.63
IUPAC Name	—
SMILES	CC1(C)C=C2N=C1c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C1=NC(=CC1(C)C)C2(C)C.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.[Cu+2].[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/2C30H26N8.C30H32N2.C25H17N5S2.Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)17-23-30(7,8)24-18-28(3,4)26(32-24)20-12-10-14-22(16-20)29(5,6)21-13-9-11-19(15-21)25(27)31-23;1-25(2)23-28-21(14-31-23)16-8-19(12-26-10-16)30(18-6-4-3-5-7-18)20-9-17(11-27-13-20)22-15-32-24(25)29-22;;;;/h25-18H,1-4H3;9-14,17-18H,1-8H3;3-7,10-15H,1-2H3;;;;/q4-2;4*+2
InChIKey	XBBKRSZKFFBTOS-UHFFFAOYSA-N
XLogP	23.62
TPSA	258.76 Å²
H-Bond Donors
H-Bond Acceptors	21
Rotatable Bonds	5
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2518.15
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160591913?

The IUPAC name of CID 160591913 (CID 160591913) is not available.

What is the SMILES notation for CID 160591913?

The canonical SMILES for CID 160591913 is CC1(C)C=C2N=C1c1[c-]c(ccc1)C(C)(C)c1[c-]c(ccc1)C1=NC(=CC1(C)C)C2(C)C.CC1(C)c2cn(-c3ccccc3)c(n2)-c2ncc([n-]2)C(C)(C)c2cnc([n-]2)-c2nc1cn2-c1ccccc1.CC1(C)c2nc(cs2)-c2[c-]c(cnc2)N(c2ccccc2)c2[c-]c(cnc2)-c2csc1n2.CC1(C)c2ncc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2nc(cn2-c2ccccc2)-c2cnc1[n-]2.[Cu+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 160591913?

The InChIKey is XBBKRSZKFFBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H26N8.C30H32N2.C25H17N5S2.Cu.3Pt/c1-29(2)21-15-31-25(33-21)27-35-23(17-37(27)19-11-7-5-8-12-19)30(3,4)24-18-38(20-13-9-6-10-14-20)28(36-24)26-32-16-22(29)34-26;1-29(2)25-31-15-21(33-25)23-17-37(19-11-7-5-8-12-19)27(35-23)30(3,4)28-36-24(22-16-32-26(29)34-22)18-38(28)20-13-9-6-10-14-20;1-27(2)17-23-30(7,8)24-18-28(3,4)26(32-24)20-12-10-14-22(16-20)29(5,6)21-13-9-11-19(15-21)25(27)31-23;1-25(2)23-28-21(14-31-23)16-8-19(12-26-10-16)30(18-6-4-3-5-7-18)20-9-17(11-27-13-20)22-15-32-24(25)29-22;;;;/h2*5-18H,1-4H3;9-14,17-18H,1-8H3;3-7,10-15H,1-2H3;;;;/q4*-2;4*+2.

What are the key properties of CID 160591913?

CID 160591913 has a molecular weight of 2518.15 g/mol, XLogP of 23.62, 5 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160591913 is sourced from PubChem (CID 160591913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).