CID 160896709

C152H107BrCl4K2N20O4Pt2 — CID 160896709

IUPAC—

SMILESBrc1ccc2c3cccnc3n3ccnc3c2c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5ccnc65)[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2]

InChIInChI=1S/2C38H27N5O.C38H25N5O.C24H20N2O.C14H8BrN3.4ClH.2K.2Pt/c3*1-22-17-23(2)35(24(3)18-22)25-6-9-30-28-10-7-26(20-32(28)37-40-13-15-42(37)34(30)19-25)44-27-8-11-29-31-5-4-12-39-36(31)43-16-14-41-38(43)33(29)21-27;1-14-10-15(2)23(16(3)11-14)17-4-6-20-19-7-5-18(27)13-21(19)24-25-8-9-26(24)22(20)12-17;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h2*4-21H,1-3H3;4-19H,1-3H3;4-13,27H,1-3H3;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4

InChIKeyMCEIXUCSJMLAFO-UHFFFAOYSA-J

MW2967.73 g/mol

LogP39.45

Rot. Bonds10

About CID 160896709

CID 160896709 (PubChem CID 160896709) has the molecular formula C152H107BrCl4K2N20O4Pt2 and a molecular weight of 2967.73 g/mol.

Molecular Properties

Compound Name	CID 160896709
PubChem CID	160896709
Molecular Formula	C152H107BrCl4K2N20O4Pt2
Molecular Weight	2967.73 g/mol
Exact Mass	2962.53
IUPAC Name	—
SMILES	Brc1ccc2c3cccnc3n3ccnc3c2c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5ccnc65)[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2]
InChI	InChI=1S/2C38H27N5O.C38H25N5O.C24H20N2O.C14H8BrN3.4ClH.2K.2Pt/c31-22-17-23(2)35(24(3)18-22)25-6-9-30-28-10-7-26(20-32(28)37-40-13-15-42(37)34(30)19-25)44-27-8-11-29-31-5-4-12-39-36(31)43-16-14-41-38(43)33(29)21-27;1-14-10-15(2)23(16(3)11-14)17-4-6-20-19-7-5-18(27)13-21(19)24-25-8-9-26(24)22(20)12-17;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h24-21H,1-3H3;4-19H,1-3H3;4-13,27H,1-3H3;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4
InChIKey	MCEIXUCSJMLAFO-UHFFFAOYSA-J
XLogP	39.45
TPSA	237.88 Å²
H-Bond Donors	1
H-Bond Acceptors	24
Rotatable Bonds	10
Heavy Atoms	185
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2967.73
LogP ≤ 5	39.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160896709?

The IUPAC name of CID 160896709 (CID 160896709) is not available.

What is the SMILES notation for CID 160896709?

The canonical SMILES for CID 160896709 is Brc1ccc2c3cccnc3n3ccnc3c2c1.Cc1cc(C)c(-c2ccc3c4ccc(O)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5[c-]c6c(cc5)c5cccnc5n5ccnc65)[c-]c4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cc1cc(C)c(-c2ccc3c4ccc(Oc5ccc6c7cccnc7n7ccnc7c6c5)cc4c4nccn4c3c2)c(C)c1.Cl[Pt](Cl)(Cl)Cl.[K][K].[Pt+2].

What is the InChIKey of CID 160896709?

The InChIKey is MCEIXUCSJMLAFO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C38H27N5O.C38H25N5O.C24H20N2O.C14H8BrN3.4ClH.2K.2Pt/c3*1-22-17-23(2)35(24(3)18-22)25-6-9-30-28-10-7-26(20-32(28)37-40-13-15-42(37)34(30)19-25)44-27-8-11-29-31-5-4-12-39-36(31)43-16-14-41-38(43)33(29)21-27;1-14-10-15(2)23(16(3)11-14)17-4-6-20-19-7-5-18(27)13-21(19)24-25-8-9-26(24)22(20)12-17;15-9-3-4-10-11-2-1-5-16-13(11)18-7-6-17-14(18)12(10)8-9;;;;;;;;/h2*4-21H,1-3H3;4-19H,1-3H3;4-13,27H,1-3H3;1-8H;4*1H;;;;/q;;-2;;;;;;;;;+2;+4/p-4.

What are the key properties of CID 160896709?

CID 160896709 has a molecular weight of 2967.73 g/mol, XLogP of 39.45, 10 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160896709 is sourced from PubChem (CID 160896709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).