CID 161255452

C113H98N14OPt3 — CID 161255452

IUPAC—

SMILESCc1cc(C)c(-n2cc3nc2N(c2ccccc2)c2[c-]c(ccc2)-c2cn(C)c(n2)Cc2[c-]c-3ccc2)c(C)c1.Cc1cccc(C)c1-n1cc(N(c2[c-]c(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)ccc2)c2ccccc2)nc1-c1[c-]cccc1.Cc1cccc(C)c1-n1cnc(-c2[c-]c(Oc3cn(-c4c(C)cccc4C)c(-c4[c-]cccc4)n3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2]

InChIInChI=1S/C44H41N5.C35H29N5.C34H28N4O.3Pt/c1-30(2)38-24-15-25-39(31(3)4)43(38)47-27-40(45-29-47)35-20-14-23-37(26-35)49(36-21-11-8-12-22-36)41-28-48(42-32(5)16-13-17-33(42)6)44(46-41)34-18-9-7-10-19-34;1-23-16-24(2)34(25(3)17-23)39-22-32-27-11-8-10-26(18-27)19-33-36-31(21-38(33)4)28-12-9-15-30(20-28)40(35(39)37-32)29-13-6-5-7-14-29;1-23-11-8-12-24(2)32(23)37-20-30(35-22-37)28-17-10-18-29(19-28)39-31-21-38(33-25(3)13-9-14-26(33)4)34(36-31)27-15-6-5-7-16-27;;;/h7-18,20-25,27-31H,1-6H3;5-17,21-22H,19H2,1-4H3;5-15,17-18,20-22H,1-4H3;;;/q3*-2;3*+2

InChIKeyHQWTYEYGRVUIHY-UHFFFAOYSA-N

MW2253.36 g/mol

LogP27.18

Rot. Bonds17

About CID 161255452

CID 161255452 (PubChem CID 161255452) has the molecular formula C113H98N14OPt3 and a molecular weight of 2253.36 g/mol.

Molecular Properties

Compound Name	CID 161255452
PubChem CID	161255452
Molecular Formula	C113H98N14OPt3
Molecular Weight	2253.36 g/mol
Exact Mass	2251.70
IUPAC Name	—
SMILES	Cc1cc(C)c(-n2cc3nc2N(c2ccccc2)c2[c-]c(ccc2)-c2cn(C)c(n2)Cc2[c-]c-3ccc2)c(C)c1.Cc1cccc(C)c1-n1cc(N(c2[c-]c(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)ccc2)c2ccccc2)nc1-c1[c-]cccc1.Cc1cccc(C)c1-n1cnc(-c2[c-]c(Oc3cn(-c4c(C)cccc4C)c(-c4[c-]cccc4)n3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2]
InChI	InChI=1S/C44H41N5.C35H29N5.C34H28N4O.3Pt/c1-30(2)38-24-15-25-39(31(3)4)43(38)47-27-40(45-29-47)35-20-14-23-37(26-35)49(36-21-11-8-12-22-36)41-28-48(42-32(5)16-13-17-33(42)6)44(46-41)34-18-9-7-10-19-34;1-23-16-24(2)34(25(3)17-23)39-22-32-27-11-8-10-26(18-27)19-33-36-31(21-38(33)4)28-12-9-15-30(20-28)40(35(39)37-32)29-13-6-5-7-14-29;1-23-11-8-12-24(2)32(23)37-20-30(35-22-37)28-17-10-18-29(19-28)39-31-21-38(33-25(3)13-9-14-26(33)4)34(36-31)27-15-6-5-7-16-27;;;/h7-18,20-25,27-31H,1-6H3;5-17,21-22H,19H2,1-4H3;5-15,17-18,20-22H,1-4H3;;;/q3-2;3+2
InChIKey	HQWTYEYGRVUIHY-UHFFFAOYSA-N
XLogP	27.18
TPSA	122.63 Å²
H-Bond Donors
H-Bond Acceptors	15
Rotatable Bonds	17
Heavy Atoms	131
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.36
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 161255452?

The IUPAC name of CID 161255452 (CID 161255452) is not available.

What is the SMILES notation for CID 161255452?

The canonical SMILES for CID 161255452 is Cc1cc(C)c(-n2cc3nc2N(c2ccccc2)c2[c-]c(ccc2)-c2cn(C)c(n2)Cc2[c-]c-3ccc2)c(C)c1.Cc1cccc(C)c1-n1cc(N(c2[c-]c(-c3cn(-c4c(C(C)C)cccc4C(C)C)cn3)ccc2)c2ccccc2)nc1-c1[c-]cccc1.Cc1cccc(C)c1-n1cnc(-c2[c-]c(Oc3cn(-c4c(C)cccc4C)c(-c4[c-]cccc4)n3)ccc2)c1.[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 161255452?

The InChIKey is HQWTYEYGRVUIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N5.C35H29N5.C34H28N4O.3Pt/c1-30(2)38-24-15-25-39(31(3)4)43(38)47-27-40(45-29-47)35-20-14-23-37(26-35)49(36-21-11-8-12-22-36)41-28-48(42-32(5)16-13-17-33(42)6)44(46-41)34-18-9-7-10-19-34;1-23-16-24(2)34(25(3)17-23)39-22-32-27-11-8-10-26(18-27)19-33-36-31(21-38(33)4)28-12-9-15-30(20-28)40(35(39)37-32)29-13-6-5-7-14-29;1-23-11-8-12-24(2)32(23)37-20-30(35-22-37)28-17-10-18-29(19-28)39-31-21-38(33-25(3)13-9-14-26(33)4)34(36-31)27-15-6-5-7-16-27;;;/h7-18,20-25,27-31H,1-6H3;5-17,21-22H,19H2,1-4H3;5-15,17-18,20-22H,1-4H3;;;/q3*-2;3*+2.

What are the key properties of CID 161255452?

CID 161255452 has a molecular weight of 2253.36 g/mol, XLogP of 27.18, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161255452 is sourced from PubChem (CID 161255452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).