CID 54728334

C73H78B2N4OS2+2 — CID 54728334

IUPAC—
SMILESCCN1C(=CC=CC=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1
InChIInChI=1S/C29H31N2S2.C29H29N2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-3-30-26(22-20-24-14-10-12-18-28(24)30)16-8-6-5-7-9-17-27-23-21-25-15-11-13-19-29(25)31(27)4-2;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;5-23H,3-4H2,1-2H3;3-6H,1-2H3;2-6H,1H3/q2*+1;;
InChIKeyOSGJYFRQSDJNEY-UHFFFAOYSA-N
MW1113.21 g/mol
LogP16.83
Rot. Bonds13

About CID 54728334

CID 54728334 (PubChem CID 54728334) has the molecular formula C73H78B2N4OS2+2 and a molecular weight of 1113.21 g/mol.

Molecular Properties

Compound NameCID 54728334
PubChem CID54728334
Molecular FormulaC73H78B2N4OS2+2
Molecular Weight1113.21 g/mol
Exact Mass1112.58
IUPAC Name—
SMILESCCN1C(=CC=CC=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1
InChIInChI=1S/C29H31N2S2.C29H29N2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-3-30-26(22-20-24-14-10-12-18-28(24)30)16-8-6-5-7-9-17-27-23-21-25-15-11-13-19-29(25)31(27)4-2;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;5-23H,3-4H2,1-2H3;3-6H,1-2H3;2-6H,1H3/q2*+1;;
InChIKeyOSGJYFRQSDJNEY-UHFFFAOYSA-N
XLogP16.83
TPSA23.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.21
LogP ≤ 516.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54728334?
The IUPAC name of CID 54728334 (CID 54728334) is not available.
What is the SMILES notation for CID 54728334?
The canonical SMILES for CID 54728334 is CCN1C(=CC=CC=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.CC[n+]1c(C=CC=C2C=C(C=C3Sc4ccccc4N3C)CC(C)(C)C2)sc2ccccc21.C[B]c1ccc(OC)cc1.C[B]c1ccccc1.
What is the InChIKey of CID 54728334?
The InChIKey is OSGJYFRQSDJNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2S2.C29H29N2.C8H10BO.C7H8B/c1-5-31-24-13-7-9-15-26(24)32-27(31)16-10-11-21-17-22(20-29(2,3)19-21)18-28-30(4)23-12-6-8-14-25(23)33-28;1-3-30-26(22-20-24-14-10-12-18-28(24)30)16-8-6-5-7-9-17-27-23-21-25-15-11-13-19-29(25)31(27)4-2;1-9-7-3-5-8(10-2)6-4-7;1-8-7-5-3-2-4-6-7/h6-18H,5,19-20H2,1-4H3;5-23H,3-4H2,1-2H3;3-6H,1-2H3;2-6H,1H3/q2*+1;;.
What are the key properties of CID 54728334?
CID 54728334 has a molecular weight of 1113.21 g/mol, XLogP of 16.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54728334 is sourced from PubChem (CID 54728334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).