CID 139140262

C50H48B2FeN10S2 — CID 139140262

IUPAC—
SMILESCc1cc(-c2c(-c3cc(C)sc3C)c3cccnc3c3ncccc23)c(C)s1.Cc1ccccc1.Cc1ccccc1.[B-](n1cccn1)n1cccn1.[B-](n1cccn1)n1cccn1.[Fe+2]
InChIInChI=1S/C24H20N2S2.2C7H8.2C6H6BN4.Fe/c1-13-11-19(15(3)27-13)21-17-7-5-9-25-23(17)24-18(8-6-10-26-24)22(21)20-12-14(2)28-16(20)4;2*1-7-5-3-2-4-6-7;2*1-3-8-10(5-1)7-11-6-2-4-9-11;/h5-12H,1-4H3;2*2-6H,1H3;2*1-6H;/q;;;2*-1;+2
InChIKeyXBOTVUUBJBMYLK-UHFFFAOYSA-N
MW930.61 g/mol
LogP11.48
Rot. Bonds6

About CID 139140262

CID 139140262 (PubChem CID 139140262) has the molecular formula C50H48B2FeN10S2 and a molecular weight of 930.61 g/mol.

Molecular Properties

Compound NameCID 139140262
PubChem CID139140262
Molecular FormulaC50H48B2FeN10S2
Molecular Weight930.61 g/mol
Exact Mass930.30
IUPAC Name—
SMILESCc1cc(-c2c(-c3cc(C)sc3C)c3cccnc3c3ncccc23)c(C)s1.Cc1ccccc1.Cc1ccccc1.[B-](n1cccn1)n1cccn1.[B-](n1cccn1)n1cccn1.[Fe+2]
InChIInChI=1S/C24H20N2S2.2C7H8.2C6H6BN4.Fe/c1-13-11-19(15(3)27-13)21-17-7-5-9-25-23(17)24-18(8-6-10-26-24)22(21)20-12-14(2)28-16(20)4;2*1-7-5-3-2-4-6-7;2*1-3-8-10(5-1)7-11-6-2-4-9-11;/h5-12H,1-4H3;2*2-6H,1H3;2*1-6H;/q;;;2*-1;+2
InChIKeyXBOTVUUBJBMYLK-UHFFFAOYSA-N
XLogP11.48
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.61
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139140262?
The IUPAC name of CID 139140262 (CID 139140262) is not available.
What is the SMILES notation for CID 139140262?
The canonical SMILES for CID 139140262 is Cc1cc(-c2c(-c3cc(C)sc3C)c3cccnc3c3ncccc23)c(C)s1.Cc1ccccc1.Cc1ccccc1.[B-](n1cccn1)n1cccn1.[B-](n1cccn1)n1cccn1.[Fe+2].
What is the InChIKey of CID 139140262?
The InChIKey is XBOTVUUBJBMYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2S2.2C7H8.2C6H6BN4.Fe/c1-13-11-19(15(3)27-13)21-17-7-5-9-25-23(17)24-18(8-6-10-26-24)22(21)20-12-14(2)28-16(20)4;2*1-7-5-3-2-4-6-7;2*1-3-8-10(5-1)7-11-6-2-4-9-11;/h5-12H,1-4H3;2*2-6H,1H3;2*1-6H;/q;;;2*-1;+2.
What are the key properties of CID 139140262?
CID 139140262 has a molecular weight of 930.61 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139140262 is sourced from PubChem (CID 139140262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).