CID 88554818

C48H28N2+2 — CID 88554818

IUPAC—
SMILESC[N+]1(C)Cc2c(c3c4ccc5c6ccc7c8ccc9c%10c%11c%12c(c2c2c3c3c4c5c4c6c7c5c8c9c%11c6c(c%122)c3c4c56)C2C[N+](C)(C)CC%102)C1
InChIInChI=1S/C48H28N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,21,23H,11-14H2,1-4H3/q+2
InChIKeyAPOUPIRKZJYWDR-UHFFFAOYSA-N
MW632.77 g/mol
LogP11.45
Rot. Bonds

About CID 88554818

CID 88554818 (PubChem CID 88554818) has the molecular formula C48H28N2+2 and a molecular weight of 632.77 g/mol.

Molecular Properties

Compound NameCID 88554818
PubChem CID88554818
Molecular FormulaC48H28N2+2
Molecular Weight632.77 g/mol
Exact Mass632.22
IUPAC Name—
SMILESC[N+]1(C)Cc2c(c3c4ccc5c6ccc7c8ccc9c%10c%11c%12c(c2c2c3c3c4c5c4c6c7c5c8c9c%11c6c(c%122)c3c4c56)C2C[N+](C)(C)CC%102)C1
InChIInChI=1S/C48H28N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,21,23H,11-14H2,1-4H3/q+2
InChIKeyAPOUPIRKZJYWDR-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88554818?
The IUPAC name of CID 88554818 (CID 88554818) is not available.
What is the SMILES notation for CID 88554818?
The canonical SMILES for CID 88554818 is C[N+]1(C)Cc2c(c3c4ccc5c6ccc7c8ccc9c%10c%11c%12c(c2c2c3c3c4c5c4c6c7c5c8c9c%11c6c(c%122)c3c4c56)C2C[N+](C)(C)CC%102)C1.
What is the InChIKey of CID 88554818?
The InChIKey is APOUPIRKZJYWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2/c1-49(2)11-21-23(13-49)33-34-24-14-50(3,4)12-22(24)26-20-10-8-18-16-6-5-15-17-7-9-19-25(21)35-39-31(19)29(17)37-27(15)28(16)38-30(18)32(20)40-36(26)42(34)45(41(33)35)48-46(39)43(37)44(38)47(40)48/h5-10,21,23H,11-14H2,1-4H3/q+2.
What are the key properties of CID 88554818?
CID 88554818 has a molecular weight of 632.77 g/mol, XLogP of 11.45, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88554818 is sourced from PubChem (CID 88554818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).