CID 171048194

C92H70N4O2Si — CID 171048194

IUPAC—

SMILES[2H]c1cc([Si](c2cc(-c3ccc4c(c3)-c3cccc(C(C)(C)C)c3-[n+]3[c-]n(-c5cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c5)c5cc(-c6ccc7oc8ccccc8c7c6)cc(c53)-c3ccccc3-4)c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H]

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

InChIKeyRPMCYVZHHWHUPD-IGIVALAPSA-N

MW1308.79 g/mol

LogP20.51

Rot. Bonds10

About CID 171048194

CID 171048194 (PubChem CID 171048194) has the molecular formula C92H70N4O2Si and a molecular weight of 1308.79 g/mol.

Molecular Properties

Compound Name	CID 171048194
PubChem CID	171048194
Molecular Formula	C92H70N4O2Si
Molecular Weight	1308.79 g/mol
Exact Mass	1307.63
IUPAC Name	—
SMILES	[2H]c1cc([Si](c2cc(-c3ccc4c(c3)-c3cccc(C(C)(C)C)c3-[n+]3[c-]n(-c5cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c5)c5cc(-c6ccc7oc8ccccc8c7c6)cc(c53)-c3ccccc3-4)c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H]
InChI	InChI=1S/C92H70N4O2Si/c1-91(2,3)64-49-50-93-88(56-64)96-83-41-20-18-37-75(83)76-47-45-67(58-84(76)96)97-66-27-23-26-65(57-66)94-59-95-89-78(39-24-40-82(89)92(4,5)6)79-52-61(60-25-22-34-71(51-60)99(68-28-10-7-11-29-68,69-30-12-8-13-31-69)70-32-14-9-15-33-70)43-46-74(79)72-35-16-17-36-73(72)81-54-63(55-85(94)90(81)95)62-44-48-87-80(53-62)77-38-19-21-42-86(77)98-87/h7-58H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,22D,25D,28D,29D,30D,31D,32D,34D
InChIKey	RPMCYVZHHWHUPD-IGIVALAPSA-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	1308.79
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 171048194?

The IUPAC name of CID 171048194 (CID 171048194) is not available.

What is the SMILES notation for CID 171048194?

The canonical SMILES for CID 171048194 is [2H]c1cc([Si](c2cc(-c3ccc4c(c3)-c3cccc(C(C)(C)C)c3-[n+]3[c-]n(-c5cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c5)c5cc(-c6ccc7oc8ccccc8c7c6)cc(c53)-c3ccccc3-4)c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c([2H])c1[2H].

What is the InChIKey of CID 171048194?

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

What are the key properties of CID 171048194?

CID 171048194 has a molecular weight of 1308.79 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 171048194 is sourced from PubChem (CID 171048194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).