CID 171046726

C92H70N4O2Si — CID 171046726

IUPAC—

SMILES[2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]

InChIInChI=1S/C92H70N4O2Si/c1-91(2,3)63-48-49-93-88(56-63)96-83-42-22-20-40-76(83)77-46-45-67(58-84(77)96)97-66-28-25-27-65(57-66)94-59-95-89-79(61-44-47-87-80(51-61)78-41-21-23-43-86(78)98-87)54-64(92(4,5)6)55-82(89)75-39-19-17-37-73(75)72-36-16-18-38-74(72)81-52-62(53-85(94)90(81)95)60-26-24-35-71(50-60)99(68-29-10-7-11-30-68,69-31-12-8-13-32-69)70-33-14-9-15-34-70/h7-58H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,26D,29D,30D,31D,32D,33D,34D,35D,50D

InChIKeyUXOUKWNDHFANKS-ZLCSGVLCSA-N

MW1310.80 g/mol

LogP20.51

Rot. Bonds10

About CID 171046726

CID 171046726 (PubChem CID 171046726) has the molecular formula C92H70N4O2Si and a molecular weight of 1310.80 g/mol.

Molecular Properties

Compound Name	CID 171046726
PubChem CID	171046726
Molecular Formula	C92H70N4O2Si
Molecular Weight	1310.80 g/mol
Exact Mass	1309.65
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C92H70N4O2Si/c1-91(2,3)63-48-49-93-88(56-63)96-83-42-22-20-40-76(83)77-46-45-67(58-84(77)96)97-66-28-25-27-65(57-66)94-59-95-89-79(61-44-47-87-80(51-61)78-41-21-23-43-86(78)98-87)54-64(92(4,5)6)55-82(89)75-39-19-17-37-73(75)72-36-16-18-38-74(72)81-52-62(53-85(94)90(81)95)60-26-24-35-71(50-60)99(68-29-10-7-11-30-68,69-31-12-8-13-32-69)70-33-14-9-15-34-70/h7-58H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,26D,29D,30D,31D,32D,33D,34D,35D,50D
InChIKey	UXOUKWNDHFANKS-ZLCSGVLCSA-N
XLogP	20.51
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.80
LogP ≤ 5	20.51
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171046726?

The IUPAC name of CID 171046726 (CID 171046726) is not available.

What is the SMILES notation for CID 171046726?

The canonical SMILES for CID 171046726 is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(-c5ccc6oc7ccccc7c6c5)cc(C(C)(C)C)cc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171046726?

The InChIKey is UXOUKWNDHFANKS-ZLCSGVLCSA-N. The full InChI is InChI=1S/C92H70N4O2Si/c1-91(2,3)63-48-49-93-88(56-63)96-83-42-22-20-40-76(83)77-46-45-67(58-84(77)96)97-66-28-25-27-65(57-66)94-59-95-89-79(61-44-47-87-80(51-61)78-41-21-23-43-86(78)98-87)54-64(92(4,5)6)55-82(89)75-39-19-17-37-73(75)72-36-16-18-38-74(72)81-52-62(53-85(94)90(81)95)60-26-24-35-71(50-60)99(68-29-10-7-11-30-68,69-31-12-8-13-32-69)70-33-14-9-15-34-70/h7-58H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,24D,26D,29D,30D,31D,32D,33D,34D,35D,50D.

What are the key properties of CID 171046726?

CID 171046726 has a molecular weight of 1310.80 g/mol, XLogP of 20.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046726 is sourced from PubChem (CID 171046726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).