CID 171046468

C86H68N4O2Pt-2 — CID 171046468

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].[Pt]

InChIInChI=1S/C86H68N4O2.Pt/c1-52-21-19-22-53(2)81(52)57-43-67(55-33-36-79-70(41-55)66-30-16-18-32-78(66)92-79)82-72(44-57)69-50-74-73(85(6,7)38-39-86(74,8)9)49-68(69)62-27-13-14-28-63(62)71-42-56(54-23-11-10-12-24-54)45-77-83(71)89(82)51-88(77)59-25-20-26-60(47-59)91-61-34-35-65-64-29-15-17-31-75(64)90(76(65)48-61)80-46-58(37-40-87-80)84(3,4)5;/h10-37,40-46,49-50H,38-39H2,1-9H3;/q-2;/i1D3,2D3,10D,11D,12D,23D,24D;

InChIKeyPNVYOZXETWWSIZ-BRCBRTIISA-N

MW1395.66 g/mol

LogP22.07

Rot. Bonds9

About CID 171046468

CID 171046468 (PubChem CID 171046468) has the molecular formula C86H68N4O2Pt-2 and a molecular weight of 1395.66 g/mol.

Molecular Properties

Compound Name	CID 171046468
PubChem CID	171046468
Molecular Formula	C86H68N4O2Pt-2
Molecular Weight	1395.66 g/mol
Exact Mass	1394.57
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].[Pt]
InChI	InChI=1S/C86H68N4O2.Pt/c1-52-21-19-22-53(2)81(52)57-43-67(55-33-36-79-70(41-55)66-30-16-18-32-78(66)92-79)82-72(44-57)69-50-74-73(85(6,7)38-39-86(74,8)9)49-68(69)62-27-13-14-28-63(62)71-42-56(54-23-11-10-12-24-54)45-77-83(71)89(82)51-88(77)59-25-20-26-60(47-59)91-61-34-35-65-64-29-15-17-31-75(64)90(76(65)48-61)80-46-58(37-40-87-80)84(3,4)5;/h10-37,40-46,49-50H,38-39H2,1-9H3;/q-2;/i1D3,2D3,10D,11D,12D,23D,24D;
InChIKey	PNVYOZXETWWSIZ-BRCBRTIISA-N
XLogP	22.07
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.66
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171046468?

The IUPAC name of CID 171046468 (CID 171046468) is not available.

What is the SMILES notation for CID 171046468?

The canonical SMILES for CID 171046468 is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc2)[c-][n+]4-c2c(-c4ccc5oc6ccccc6c5c4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171046468?

The InChIKey is PNVYOZXETWWSIZ-BRCBRTIISA-N. The full InChI is InChI=1S/C86H68N4O2.Pt/c1-52-21-19-22-53(2)81(52)57-43-67(55-33-36-79-70(41-55)66-30-16-18-32-78(66)92-79)82-72(44-57)69-50-74-73(85(6,7)38-39-86(74,8)9)49-68(69)62-27-13-14-28-63(62)71-42-56(54-23-11-10-12-24-54)45-77-83(71)89(82)51-88(77)59-25-20-26-60(47-59)91-61-34-35-65-64-29-15-17-31-75(64)90(76(65)48-61)80-46-58(37-40-87-80)84(3,4)5;/h10-37,40-46,49-50H,38-39H2,1-9H3;/q-2;/i1D3,2D3,10D,11D,12D,23D,24D;.

What are the key properties of CID 171046468?

CID 171046468 has a molecular weight of 1395.66 g/mol, XLogP of 22.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046468 is sourced from PubChem (CID 171046468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).