CID 171047304

C80H64N4OSi — CID 171047304

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H]

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

InChIKeySINDEBGPTUPJDB-USDFUBFCSA-N

MW1145.63 g/mol

LogP16.95

Rot. Bonds9

About CID 171047304

CID 171047304 (PubChem CID 171047304) has the molecular formula C80H64N4OSi and a molecular weight of 1145.63 g/mol.

Molecular Properties

Compound Name	CID 171047304
PubChem CID	171047304
Molecular Formula	C80H64N4OSi
Molecular Weight	1145.63 g/mol
Exact Mass	1144.61
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H]
InChI	InChI=1S/C80H64N4OSi/c1-79(2,3)55-46-47-81-75(48-55)84-72-43-22-21-37-65(72)66-45-44-58(50-73(66)84)85-57-29-23-28-56(49-57)82-53-83-77-69(41-25-42-71(77)80(4,5)6)68-40-24-39-63(54-26-11-7-12-27-54)76(68)67-38-20-19-36-64(67)70-51-62(52-74(82)78(70)83)86(59-30-13-8-14-31-59,60-32-15-9-16-33-60)61-34-17-10-18-35-61/h7-52H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,26D,27D,30D,31D,32D,33D,34D,35D
InChIKey	SINDEBGPTUPJDB-USDFUBFCSA-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	1145.63
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 171047304?

The IUPAC name of CID 171047304 (CID 171047304) is not available.

What is the SMILES notation for CID 171047304?

The canonical SMILES for CID 171047304 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc([Si](c4c([2H])c([2H])c([2H])c([2H])c4[2H])(c4c([2H])c([2H])c([2H])c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc4c2[n+]([c-]n4-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)-c2c-3cccc2C(C)(C)C)c([2H])c1[2H].

What is the InChIKey of CID 171047304?

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

What are the key properties of CID 171047304?

CID 171047304 has a molecular weight of 1145.63 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 171047304 is sourced from PubChem (CID 171047304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).