CID 58793302

C46H36N2S+2 — CID 58793302

IUPAC—
SMILESCCc1ccc2c(c1)C1(Cc3cc4c(cc3C1)C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-4)c1cc(Cc3ccc(C)s3)ccc1-2
InChIInChI=1S/C46H36N2S/c1-3-30-15-18-35-36-19-16-31(22-34-17-14-29(2)49-34)24-41(36)45(40(35)23-30)27-32-25-38-42(26-33(32)28-45)46(48-21-9-7-13-44(38)48)39-11-5-4-10-37(39)43-12-6-8-20-47(43)46/h4-21,23-26H,3,22,27-28H2,1-2H3/q+2
InChIKeyPPJOMOXUJAAXHW-UHFFFAOYSA-N
MW648.88 g/mol
LogP9.11
Rot. Bonds3

About CID 58793302

CID 58793302 (PubChem CID 58793302) has the molecular formula C46H36N2S+2 and a molecular weight of 648.88 g/mol.

Molecular Properties

Compound NameCID 58793302
PubChem CID58793302
Molecular FormulaC46H36N2S+2
Molecular Weight648.88 g/mol
Exact Mass648.26
IUPAC Name—
SMILESCCc1ccc2c(c1)C1(Cc3cc4c(cc3C1)C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-4)c1cc(Cc3ccc(C)s3)ccc1-2
InChIInChI=1S/C46H36N2S/c1-3-30-15-18-35-36-19-16-31(22-34-17-14-29(2)49-34)24-41(36)45(40(35)23-30)27-32-25-38-42(26-33(32)28-45)46(48-21-9-7-13-44(38)48)39-11-5-4-10-37(39)43-12-6-8-20-47(43)46/h4-21,23-26H,3,22,27-28H2,1-2H3/q+2
InChIKeyPPJOMOXUJAAXHW-UHFFFAOYSA-N
XLogP9.11
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.88
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58793302?
The IUPAC name of CID 58793302 (CID 58793302) is not available.
What is the SMILES notation for CID 58793302?
The canonical SMILES for CID 58793302 is CCc1ccc2c(c1)C1(Cc3cc4c(cc3C1)C1(c3ccccc3-c3cccc[n+]31)[n+]1ccccc1-4)c1cc(Cc3ccc(C)s3)ccc1-2.
What is the InChIKey of CID 58793302?
The InChIKey is PPJOMOXUJAAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2S/c1-3-30-15-18-35-36-19-16-31(22-34-17-14-29(2)49-34)24-41(36)45(40(35)23-30)27-32-25-38-42(26-33(32)28-45)46(48-21-9-7-13-44(38)48)39-11-5-4-10-37(39)43-12-6-8-20-47(43)46/h4-21,23-26H,3,22,27-28H2,1-2H3/q+2.
What are the key properties of CID 58793302?
CID 58793302 has a molecular weight of 648.88 g/mol, XLogP of 9.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58793302 is sourced from PubChem (CID 58793302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).