CID 154594994

C58H49N9OPt — CID 154594994

IUPAC—

SMILESCc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3[c-]c4c(cc3n21)n1c2cccc(C)c2nc1n4-c1[c-]c(-n2cc(-c3c(C(C)C)cccc3C(C)C)cn2)cc2c1oc1ccccc12.[Pt+2]

InChIInChI=1S/C58H49N9O.Pt/c1-32(2)39-18-14-19-40(33(3)4)52(39)36-30-60-63(31-36)38-26-42-41-17-10-11-22-50(41)68-55(42)49(27-38)66-46-29-48-47(28-45(46)64-43-20-12-15-34(5)53(43)61-56(64)66)65-44-21-13-16-35(6)54(44)62-57(65)67(48)51-25-37(23-24-59-51)58(7,8)9;/h10-26,28,30-33H,1-9H3;/q-2;+2

InChIKeyFCSCMGZWOYFJNC-UHFFFAOYSA-N

MW1083.17 g/mol

LogP14.08

Rot. Bonds6

About CID 154594994

CID 154594994 (PubChem CID 154594994) has the molecular formula C58H49N9OPt and a molecular weight of 1083.17 g/mol.

Molecular Properties

Compound Name	CID 154594994
PubChem CID	154594994
Molecular Formula	C58H49N9OPt
Molecular Weight	1083.17 g/mol
Exact Mass	1082.37
IUPAC Name	—
SMILES	Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3[c-]c4c(cc3n21)n1c2cccc(C)c2nc1n4-c1[c-]c(-n2cc(-c3c(C(C)C)cccc3C(C)C)cn2)cc2c1oc1ccccc12.[Pt+2]
InChI	InChI=1S/C58H49N9O.Pt/c1-32(2)39-18-14-19-40(33(3)4)52(39)36-30-60-63(31-36)38-26-42-41-17-10-11-22-50(41)68-55(42)49(27-38)66-46-29-48-47(28-45(46)64-43-20-12-15-34(5)53(43)61-56(64)66)65-44-21-13-16-35(6)54(44)62-57(65)67(48)51-25-37(23-24-59-51)58(7,8)9;/h10-26,28,30-33H,1-9H3;/q-2;+2
InChIKey	FCSCMGZWOYFJNC-UHFFFAOYSA-N
XLogP	14.08
TPSA	88.31 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.17
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 154594994?

The IUPAC name of CID 154594994 (CID 154594994) is not available.

What is the SMILES notation for CID 154594994?

The canonical SMILES for CID 154594994 is Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3[c-]c4c(cc3n21)n1c2cccc(C)c2nc1n4-c1[c-]c(-n2cc(-c3c(C(C)C)cccc3C(C)C)cn2)cc2c1oc1ccccc12.[Pt+2].

What is the InChIKey of CID 154594994?

The InChIKey is FCSCMGZWOYFJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49N9O.Pt/c1-32(2)39-18-14-19-40(33(3)4)52(39)36-30-60-63(31-36)38-26-42-41-17-10-11-22-50(41)68-55(42)49(27-38)66-46-29-48-47(28-45(46)64-43-20-12-15-34(5)53(43)61-56(64)66)65-44-21-13-16-35(6)54(44)62-57(65)67(48)51-25-37(23-24-59-51)58(7,8)9;/h10-26,28,30-33H,1-9H3;/q-2;+2.

What are the key properties of CID 154594994?

CID 154594994 has a molecular weight of 1083.17 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 154594994 is sourced from PubChem (CID 154594994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).