CID 171047923

C88H72N4O2Pt-2 — CID 171047923

IUPAC—

SMILES[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)c1-[n+]1[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]

InChIInChI=1S/C88H72N4O2.Pt/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6;/h11-41,44-50H,42-43H2,1-10H3;/q-2;/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D;

InChIKeyBJDXBPFRXXOECS-ZWFMDNTDSA-N

MW1431.76 g/mol

LogP22.75

Rot. Bonds11

About CID 171047923

CID 171047923 (PubChem CID 171047923) has the molecular formula C88H72N4O2Pt-2 and a molecular weight of 1431.76 g/mol.

Molecular Properties

Compound Name	CID 171047923
PubChem CID	171047923
Molecular Formula	C88H72N4O2Pt-2
Molecular Weight	1431.76 g/mol
Exact Mass	1430.65
IUPAC Name	—
SMILES	[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)c1-[n+]1[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChI	InChI=1S/C88H72N4O2.Pt/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6;/h11-41,44-50H,42-43H2,1-10H3;/q-2;/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D;
InChIKey	BJDXBPFRXXOECS-ZWFMDNTDSA-N
XLogP	22.75
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.76
LogP ≤ 5	22.75
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 171047923?

The IUPAC name of CID 171047923 (CID 171047923) is not available.

What is the SMILES notation for CID 171047923?

The canonical SMILES for CID 171047923 is [2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)c1-[n+]1[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].

What is the InChIKey of CID 171047923?

The InChIKey is BJDXBPFRXXOECS-ZWFMDNTDSA-N. The full InChI is InChI=1S/C88H72N4O2.Pt/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6;/h11-41,44-50H,42-43H2,1-10H3;/q-2;/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D;.

What are the key properties of CID 171047923?

CID 171047923 has a molecular weight of 1431.76 g/mol, XLogP of 22.75, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047923 is sourced from PubChem (CID 171047923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).