CID 140513748

C52H34Si2 — CID 140513748

IUPAC—
SMILESC(#Cc1c2ccccc2c(C#C[Si]C(c2ccccc2)c2ccccc2)c2cc3cc4ccccc4cc3cc12)[Si]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H34Si2/c1-5-17-37(18-6-1)51(38-19-7-2-8-20-38)53-31-29-47-45-27-15-16-28-46(45)48(30-32-54-52(39-21-9-3-10-22-39)40-23-11-4-12-24-40)50-36-44-34-42-26-14-13-25-41(42)33-43(44)35-49(47)50/h1-28,33-36,51-52H
InChIKeyDUHQTLQDPKBLKC-UHFFFAOYSA-N
MW715.02 g/mol
LogP11.90
Rot. Bonds6

About CID 140513748

CID 140513748 (PubChem CID 140513748) has the molecular formula C52H34Si2 and a molecular weight of 715.02 g/mol.

Molecular Properties

Compound NameCID 140513748
PubChem CID140513748
Molecular FormulaC52H34Si2
Molecular Weight715.02 g/mol
Exact Mass714.22
IUPAC Name—
SMILESC(#Cc1c2ccccc2c(C#C[Si]C(c2ccccc2)c2ccccc2)c2cc3cc4ccccc4cc3cc12)[Si]C(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H34Si2/c1-5-17-37(18-6-1)51(38-19-7-2-8-20-38)53-31-29-47-45-27-15-16-28-46(45)48(30-32-54-52(39-21-9-3-10-22-39)40-23-11-4-12-24-40)50-36-44-34-42-26-14-13-25-41(42)33-43(44)35-49(47)50/h1-28,33-36,51-52H
InChIKeyDUHQTLQDPKBLKC-UHFFFAOYSA-N
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.02
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
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Frequently Asked Questions

What is the IUPAC name of CID 140513748?
The IUPAC name of CID 140513748 (CID 140513748) is not available.
What is the SMILES notation for CID 140513748?
The canonical SMILES for CID 140513748 is C(#Cc1c2ccccc2c(C#C[Si]C(c2ccccc2)c2ccccc2)c2cc3cc4ccccc4cc3cc12)[Si]C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 140513748?
The InChIKey is DUHQTLQDPKBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34Si2/c1-5-17-37(18-6-1)51(38-19-7-2-8-20-38)53-31-29-47-45-27-15-16-28-46(45)48(30-32-54-52(39-21-9-3-10-22-39)40-23-11-4-12-24-40)50-36-44-34-42-26-14-13-25-41(42)33-43(44)35-49(47)50/h1-28,33-36,51-52H.
What are the key properties of CID 140513748?
CID 140513748 has a molecular weight of 715.02 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140513748 is sourced from PubChem (CID 140513748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).