CID 171047714

C88H62N4O2Si — CID 171047714

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(-c5ccc6oc7ccccc7c6c5)cccc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]

InChIInChI=1S/C88H62N4O2Si/c1-88(2,3)61-48-49-89-85(54-61)92-80-42-19-17-38-74(80)75-46-45-64(56-81(75)92)93-63-26-22-25-62(55-63)90-57-91-86-69(59-44-47-84-78(51-59)76-39-18-20-43-83(76)94-84)40-23-41-77(86)72-36-15-13-34-70(72)71-35-14-16-37-73(71)79-52-60(53-82(90)87(79)91)58-24-21-33-68(50-58)95(65-27-7-4-8-28-65,66-29-9-5-10-30-66)67-31-11-6-12-32-67/h4-56H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,21D,24D,27D,28D,29D,30D,31D,32D,33D,50D

InChIKeyIKVDUDFCLBKQJZ-WTXPCYIISA-N

MW1253.69 g/mol

LogP19.21

Rot. Bonds10

About CID 171047714

CID 171047714 (PubChem CID 171047714) has the molecular formula C88H62N4O2Si and a molecular weight of 1253.69 g/mol.

Molecular Properties

Compound Name	CID 171047714
PubChem CID	171047714
Molecular Formula	C88H62N4O2Si
Molecular Weight	1253.69 g/mol
Exact Mass	1252.58
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(-c5ccc6oc7ccccc7c6c5)cccc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C88H62N4O2Si/c1-88(2,3)61-48-49-89-85(54-61)92-80-42-19-17-38-74(80)75-46-45-64(56-81(75)92)93-63-26-22-25-62(55-63)90-57-91-86-69(59-44-47-84-78(51-59)76-39-18-20-43-83(76)94-84)40-23-41-77(86)72-36-15-13-34-70(72)71-35-14-16-37-73(71)79-52-60(53-82(90)87(79)91)58-24-21-33-68(50-58)95(65-27-7-4-8-28-65,66-29-9-5-10-30-66)67-31-11-6-12-32-67/h4-56H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,21D,24D,27D,28D,29D,30D,31D,32D,33D,50D
InChIKey	IKVDUDFCLBKQJZ-WTXPCYIISA-N
XLogP	19.21
TPSA	49.00 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.69
LogP ≤ 5	19.21
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 171047714?

The IUPAC name of CID 171047714 (CID 171047714) is not available.

What is the SMILES notation for CID 171047714?

The canonical SMILES for CID 171047714 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(-c5ccc6oc7ccccc7c6c5)cccc3-c3ccccc3-c3ccccc3-4)c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171047714?

The InChIKey is IKVDUDFCLBKQJZ-WTXPCYIISA-N. The full InChI is InChI=1S/C88H62N4O2Si/c1-88(2,3)61-48-49-89-85(54-61)92-80-42-19-17-38-74(80)75-46-45-64(56-81(75)92)93-63-26-22-25-62(55-63)90-57-91-86-69(59-44-47-84-78(51-59)76-39-18-20-43-83(76)94-84)40-23-41-77(86)72-36-15-13-34-70(72)71-35-14-16-37-73(71)79-52-60(53-82(90)87(79)91)58-24-21-33-68(50-58)95(65-27-7-4-8-28-65,66-29-9-5-10-30-66)67-31-11-6-12-32-67/h4-56H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,21D,24D,27D,28D,29D,30D,31D,32D,33D,50D.

What are the key properties of CID 171047714?

CID 171047714 has a molecular weight of 1253.69 g/mol, XLogP of 19.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171047714 is sourced from PubChem (CID 171047714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).