CID 171047755

C86H62N4O2Pt-2 — CID 171047755

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C(C)(C)C)ccn6)ccc3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt]

InChIInChI=1S/C86H62N4O2.Pt/c1-85(2,3)61-40-41-87-82(50-61)90-77-34-19-17-32-70(77)71-38-37-65(52-78(71)90)91-64-27-21-26-63(51-64)88-53-89-83-73(56-36-39-81-74(45-56)72-33-18-20-35-80(72)92-81)48-62(86(4,5)6)49-76(83)69-31-16-14-29-67(69)66-28-13-15-30-68(66)75-46-60(47-79(88)84(75)89)59-43-57(54-22-9-7-10-23-54)42-58(44-59)55-24-11-8-12-25-55;/h7-50H,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,22D,23D,24D,25D,28D,29D,30D,31D,42D,43D,44D;

InChIKeySADFHXNOWFXHPJ-MVJNPKLRSA-N

MW1399.67 g/mol

LogP22.07

Rot. Bonds8

About CID 171047755

CID 171047755 (PubChem CID 171047755) has the molecular formula C86H62N4O2Pt-2 and a molecular weight of 1399.67 g/mol.

Molecular Properties

Compound Name	CID 171047755
PubChem CID	171047755
Molecular Formula	C86H62N4O2Pt-2
Molecular Weight	1399.67 g/mol
Exact Mass	1398.58
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C(C)(C)C)ccn6)ccc3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt]
InChI	InChI=1S/C86H62N4O2.Pt/c1-85(2,3)61-40-41-87-82(50-61)90-77-34-19-17-32-70(77)71-38-37-65(52-78(71)90)91-64-27-21-26-63(51-64)88-53-89-83-73(56-36-39-81-74(45-56)72-33-18-20-35-80(72)92-81)48-62(86(4,5)6)49-76(83)69-31-16-14-29-67(69)66-28-13-15-30-68(66)75-46-60(47-79(88)84(75)89)59-43-57(54-22-9-7-10-23-54)42-58(44-59)55-24-11-8-12-25-55;/h7-50H,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,22D,23D,24D,25D,28D,29D,30D,31D,42D,43D,44D;
InChIKey	SADFHXNOWFXHPJ-MVJNPKLRSA-N
XLogP	22.07
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1399.67
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 171047755?

The IUPAC name of CID 171047755 (CID 171047755) is not available.

What is the SMILES notation for CID 171047755?

The canonical SMILES for CID 171047755 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C(C)(C)C)ccn6)ccc3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171047755?

The InChIKey is SADFHXNOWFXHPJ-MVJNPKLRSA-N. The full InChI is InChI=1S/C86H62N4O2.Pt/c1-85(2,3)61-40-41-87-82(50-61)90-77-34-19-17-32-70(77)71-38-37-65(52-78(71)90)91-64-27-21-26-63(51-64)88-53-89-83-73(56-36-39-81-74(45-56)72-33-18-20-35-80(72)92-81)48-62(86(4,5)6)49-76(83)69-31-16-14-29-67(69)66-28-13-15-30-68(66)75-46-60(47-79(88)84(75)89)59-43-57(54-22-9-7-10-23-54)42-58(44-59)55-24-11-8-12-25-55;/h7-50H,1-6H3;/q-2;/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,22D,23D,24D,25D,28D,29D,30D,31D,42D,43D,44D;.

What are the key properties of CID 171047755?

CID 171047755 has a molecular weight of 1399.67 g/mol, XLogP of 22.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047755 is sourced from PubChem (CID 171047755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).