CID 142294433

C48H40S2 — CID 142294433

IUPAC—
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3ccccc3cc1-2.Cc1cccc2ccccc12.Cc1ccccc1.SS
InChIInChI=1S/C30H20.C11H10.C7H8.H2S2/c1-19-14-15-24-25-17-20-8-2-3-9-21(20)18-29(25)30(28(24)16-19)26-12-6-4-10-22(26)23-11-5-7-13-27(23)30;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2-18H,1H3;2-8H,1H3;2-6H,1H3;1-2H
InChIKeyJYUVCZKJPRRZTI-UHFFFAOYSA-N
MW680.98 g/mol
LogP13.40
Rot. Bonds

About CID 142294433

CID 142294433 (PubChem CID 142294433) has the molecular formula C48H40S2 and a molecular weight of 680.98 g/mol.

Molecular Properties

Compound NameCID 142294433
PubChem CID142294433
Molecular FormulaC48H40S2
Molecular Weight680.98 g/mol
Exact Mass680.26
IUPAC Name—
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3ccccc3cc1-2.Cc1cccc2ccccc12.Cc1ccccc1.SS
InChIInChI=1S/C30H20.C11H10.C7H8.H2S2/c1-19-14-15-24-25-17-20-8-2-3-9-21(20)18-29(25)30(28(24)16-19)26-12-6-4-10-22(26)23-11-5-7-13-27(23)30;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2-18H,1H3;2-8H,1H3;2-6H,1H3;1-2H
InChIKeyJYUVCZKJPRRZTI-UHFFFAOYSA-N
XLogP13.40
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethylfluorene;1-methylnaphthalene;2-methylnaphthalene;9-methyl-9-phenylfluorene;2-methyl-9,9'-spirobi[fluorene];toluene
CID 161053096
7'-(4-methylphenyl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]
CID 145353249
2-methyl-9,9-diphenylfluorene;1-methylnaphthalene;2-methylnaphthalene;1-methyl-2-phenylbenzene;2-methyl-9,9'-spirobi[fluorene];2,9,9-trimethylfluorene
CID 158540560
2-[1-(3-methylphenyl)naphthalen-2-yl]-9,9'-spirobi[fluorene]
CID 145414946
butane;2,2-dimethylpropane;ethane;1-methylnaphthalene;2-methylnaphthalene;9-methyl-9-phenylfluorene;2-methyl-9,9'-spirobi[fluorene];propane;toluene;2,9,9-trimethylfluorene
CID 160827106
2-methyl-9,9-diphenylfluorene;1-(2-methylphenyl)naphthalene;1-(3-methylphenyl)naphthalene;2-(2-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-(4-methylphenyl)naphthalene
CID 158548033
CID 58607554
CID 58607554
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
6-methyl-2-naphthalen-1-yl-9,9-diphenylfluorene
CID 156896834
3-methylfluoranthene;1-methylnaphthalene;1-methyl-4-phenylbenzene;1-methylpyrene;naphthalene;toluene;2,9,9-trimethylfluorene
CID 167628771
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
2-methyl-9,9'-spirobi[fluorene];bis(4'-methyl-9,9'-spirobi[fluorene])
CID 158761183

Frequently Asked Questions

What is the IUPAC name of CID 142294433?
The IUPAC name of CID 142294433 (CID 142294433) is not available.
What is the SMILES notation for CID 142294433?
The canonical SMILES for CID 142294433 is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc3ccccc3cc1-2.Cc1cccc2ccccc12.Cc1ccccc1.SS.
What is the InChIKey of CID 142294433?
The InChIKey is JYUVCZKJPRRZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20.C11H10.C7H8.H2S2/c1-19-14-15-24-25-17-20-8-2-3-9-21(20)18-29(25)30(28(24)16-19)26-12-6-4-10-22(26)23-11-5-7-13-27(23)30;1-9-5-4-7-10-6-2-3-8-11(9)10;1-7-5-3-2-4-6-7;1-2/h2-18H,1H3;2-8H,1H3;2-6H,1H3;1-2H.
What are the key properties of CID 142294433?
CID 142294433 has a molecular weight of 680.98 g/mol, XLogP of 13.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142294433 is sourced from PubChem (CID 142294433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).