CID 171046874

C84H72N4OSi — CID 171046874

IUPAC—

SMILES[2H]c1c([2H])c([2H])c([Si](c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)(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/C84H72N4OSi/c1-82(2,3)58-45-46-85-79(52-58)88-75-41-24-23-39-71(75)72-44-43-63(54-76(72)88)89-62-28-25-27-61(53-62)86-55-87-80-74(49-57(50-77(80)86)56-47-59(83(4,5)6)51-60(48-56)84(7,8)9)70-38-22-20-36-68(70)67-35-19-21-37-69(67)73-40-26-42-78(81(73)87)90(64-29-13-10-14-30-64,65-31-15-11-16-32-65)66-33-17-12-18-34-66/h10-54H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D

InChIKeyQGMFXORANDBMRN-ILARAPIGSA-N

MW1204.75 g/mol

LogP18.24

Rot. Bonds9

About CID 171046874

CID 171046874 (PubChem CID 171046874) has the molecular formula C84H72N4OSi and a molecular weight of 1204.75 g/mol.

Molecular Properties

Compound Name	CID 171046874
PubChem CID	171046874
Molecular Formula	C84H72N4OSi
Molecular Weight	1204.75 g/mol
Exact Mass	1203.69
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c([Si](c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)(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/C84H72N4OSi/c1-82(2,3)58-45-46-85-79(52-58)88-75-41-24-23-39-71(75)72-44-43-63(54-76(72)88)89-62-28-25-27-61(53-62)86-55-87-80-74(49-57(50-77(80)86)56-47-59(83(4,5)6)51-60(48-56)84(7,8)9)70-38-22-20-36-68(70)67-35-19-21-37-69(67)73-40-26-42-78(81(73)87)90(64-29-13-10-14-30-64,65-31-15-11-16-32-65)66-33-17-12-18-34-66/h10-54H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D
InChIKey	QGMFXORANDBMRN-ILARAPIGSA-N
XLogP	18.24
TPSA	35.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.75
LogP ≤ 5	18.24
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 171046874?

The IUPAC name of CID 171046874 (CID 171046874) is not available.

What is the SMILES notation for CID 171046874?

The canonical SMILES for CID 171046874 is [2H]c1c([2H])c([2H])c([Si](c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)(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 171046874?

The InChIKey is QGMFXORANDBMRN-ILARAPIGSA-N. The full InChI is InChI=1S/C84H72N4OSi/c1-82(2,3)58-45-46-85-79(52-58)88-75-41-24-23-39-71(75)72-44-43-63(54-76(72)88)89-62-28-25-27-61(53-62)86-55-87-80-74(49-57(50-77(80)86)56-47-59(83(4,5)6)51-60(48-56)84(7,8)9)70-38-22-20-36-68(70)67-35-19-21-37-69(67)73-40-26-42-78(81(73)87)90(64-29-13-10-14-30-64,65-31-15-11-16-32-65)66-33-17-12-18-34-66/h10-54H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D.

What are the key properties of CID 171046874?

CID 171046874 has a molecular weight of 1204.75 g/mol, XLogP of 18.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046874 is sourced from PubChem (CID 171046874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).