CID 171048284

C80H64N4OSi — CID 171048284

IUPAC—

SMILES[2H]c1cc([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(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]

InChIInChI=1S/C80H64N4OSi/c1-79(2,3)56-45-46-81-76(50-56)84-73-42-21-20-39-68(73)69-44-43-59(52-74(69)84)85-58-27-23-26-57(51-58)82-53-83-77-70(40-24-41-72(77)80(4,5)6)66-37-18-16-35-64(66)65-36-17-19-38-67(65)71-48-55(49-75(82)78(71)83)54-25-22-34-63(47-54)86(60-28-10-7-11-29-60,61-30-12-8-13-31-61)62-32-14-9-15-33-62/h7-52H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,22D,25D,28D,29D,30D,31D,32D,33D,34D,47D

InChIKeyBFCQQQHSZDZSJU-NVYGETORSA-N

MW1143.61 g/mol

LogP16.95

Rot. Bonds9

About CID 171048284

CID 171048284 (PubChem CID 171048284) has the molecular formula C80H64N4OSi and a molecular weight of 1143.61 g/mol.

Molecular Properties

Compound Name	CID 171048284
PubChem CID	171048284
Molecular Formula	C80H64N4OSi
Molecular Weight	1143.61 g/mol
Exact Mass	1142.60
IUPAC Name	—
SMILES	[2H]c1cc([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(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C80H64N4OSi/c1-79(2,3)56-45-46-81-76(50-56)84-73-42-21-20-39-68(73)69-44-43-59(52-74(69)84)85-58-27-23-26-57(51-58)82-53-83-77-70(40-24-41-72(77)80(4,5)6)66-37-18-16-35-64(66)65-36-17-19-38-67(65)71-48-55(49-75(82)78(71)83)54-25-22-34-63(47-54)86(60-28-10-7-11-29-60,61-30-12-8-13-31-61)62-32-14-9-15-33-62/h7-52H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,22D,25D,28D,29D,30D,31D,32D,33D,34D,47D
InChIKey	BFCQQQHSZDZSJU-NVYGETORSA-N
XLogP	16.95
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.61
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 171048284?

The IUPAC name of CID 171048284 (CID 171048284) is not available.

What is the SMILES notation for CID 171048284?

The canonical SMILES for CID 171048284 is [2H]c1cc([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(cccc3C(C)(C)C)-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171048284?

The InChIKey is BFCQQQHSZDZSJU-NVYGETORSA-N. The full InChI is InChI=1S/C80H64N4OSi/c1-79(2,3)56-45-46-81-76(50-56)84-73-42-21-20-39-68(73)69-44-43-59(52-74(69)84)85-58-27-23-26-57(51-58)82-53-83-77-70(40-24-41-72(77)80(4,5)6)66-37-18-16-35-64(66)65-36-17-19-38-67(65)71-48-55(49-75(82)78(71)83)54-25-22-34-63(47-54)86(60-28-10-7-11-29-60,61-30-12-8-13-31-61)62-32-14-9-15-33-62/h7-52H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,22D,25D,28D,29D,30D,31D,32D,33D,34D,47D.

What are the key properties of CID 171048284?

CID 171048284 has a molecular weight of 1143.61 g/mol, XLogP of 16.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171048284 is sourced from PubChem (CID 171048284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).