CID 171047020

C82H59N5OSi — CID 171047020

IUPAC—

SMILES[2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]

InChIInChI=1S/C82H59N5OSi/c1-82(2,3)55-47-48-83-79(49-55)87-75-43-22-19-39-69(75)70-46-45-58(51-77(70)87)88-57-26-23-25-56(50-57)84-54-85-80-71(40-24-44-76(80)86-73-41-20-17-37-67(73)68-38-18-21-42-74(68)86)65-35-15-13-33-63(65)64-34-14-16-36-66(64)72-52-62(53-78(84)81(72)85)89(59-27-7-4-8-28-59,60-29-9-5-10-30-60)61-31-11-6-12-32-61/h4-53H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D

InChIKeyIHGKXJGYXBMZQM-ZIMOVJAZSA-N

MW1173.59 g/mol

LogP17.08

Rot. Bonds9

About CID 171047020

CID 171047020 (PubChem CID 171047020) has the molecular formula C82H59N5OSi and a molecular weight of 1173.59 g/mol.

Molecular Properties

Compound Name	CID 171047020
PubChem CID	171047020
Molecular Formula	C82H59N5OSi
Molecular Weight	1173.59 g/mol
Exact Mass	1172.54
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C82H59N5OSi/c1-82(2,3)55-47-48-83-79(49-55)87-75-43-22-19-39-69(75)70-46-45-58(51-77(70)87)88-57-26-23-25-56(50-57)84-54-85-80-71(40-24-44-76(80)86-73-41-20-17-37-67(73)68-38-18-21-42-74(68)86)65-35-15-13-33-63(65)64-34-14-16-36-66(64)72-52-62(53-78(84)81(72)85)89(59-27-7-4-8-28-59,60-29-9-5-10-30-60)61-31-11-6-12-32-61/h4-53H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D
InChIKey	IHGKXJGYXBMZQM-ZIMOVJAZSA-N
XLogP	17.08
TPSA	40.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.59
LogP ≤ 5	17.08
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 171047020?

The IUPAC name of CID 171047020 (CID 171047020) is not available.

What is the SMILES notation for CID 171047020?

The canonical SMILES for CID 171047020 is [2H]c1c([2H])c([2H])c([Si](c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cccc2-n2c4ccccc4c4ccccc42)-c2ccccc2-c2ccccc2-3)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171047020?

The InChIKey is IHGKXJGYXBMZQM-ZIMOVJAZSA-N. The full InChI is InChI=1S/C82H59N5OSi/c1-82(2,3)55-47-48-83-79(49-55)87-75-43-22-19-39-69(75)70-46-45-58(51-77(70)87)88-57-26-23-25-56(50-57)84-54-85-80-71(40-24-44-76(80)86-73-41-20-17-37-67(73)68-38-18-21-42-74(68)86)65-35-15-13-33-63(65)64-34-14-16-36-66(64)72-52-62(53-78(84)81(72)85)89(59-27-7-4-8-28-59,60-29-9-5-10-30-60)61-31-11-6-12-32-61/h4-53H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,27D,28D,29D,30D,31D,32D.

What are the key properties of CID 171047020?

CID 171047020 has a molecular weight of 1173.59 g/mol, XLogP of 17.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047020 is sourced from PubChem (CID 171047020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).