2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol

C41H26O — CID 102588190

IUPAC2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccccc2)c2c3cc4ccc5ccc6ccc7cc(c2c1-c1ccccc1)c3c1c4c5c6c71
InChIInChI=1S/C41H26O/c1-41(2,42)31-21-28(22-9-5-3-6-10-22)37-29-19-26-17-15-24-13-14-25-16-18-27-20-30(39(37)32(31)23-11-7-4-8-12-23)38(29)40-35(26)33(24)34(25)36(27)40/h3-21,42H,1-2H3
InChIKeyXGVVSGCPKAQHPF-UHFFFAOYSA-N
MW534.66 g/mol
LogP11.07
Rot. Bonds3

About 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol

2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol (PubChem CID 102588190) has the molecular formula C41H26O and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol.

Molecular Properties

Compound Name2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol
PubChem CID102588190
Molecular FormulaC41H26O
Molecular Weight534.66 g/mol
Exact Mass534.20
IUPAC Name2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccccc2)c2c3cc4ccc5ccc6ccc7cc(c2c1-c1ccccc1)c3c1c4c5c6c71
InChIInChI=1S/C41H26O/c1-41(2,42)31-21-28(22-9-5-3-6-10-22)37-29-19-26-17-15-24-13-14-25-16-18-27-20-30(39(37)32(31)23-11-7-4-8-12-23)38(29)40-35(26)33(24)34(25)36(27)40/h3-21,42H,1-2H3
InChIKeyXGVVSGCPKAQHPF-UHFFFAOYSA-N
XLogP11.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol?
The IUPAC name of 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol (CID 102588190) is 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol.
What is the SMILES notation for 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol?
The canonical SMILES for 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol is CC(C)(O)c1cc(-c2ccccc2)c2c3cc4ccc5ccc6ccc7cc(c2c1-c1ccccc1)c3c1c4c5c6c71.
What is the InChIKey of 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol?
The InChIKey is XGVVSGCPKAQHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26O/c1-41(2,42)31-21-28(22-9-5-3-6-10-22)37-29-19-26-17-15-24-13-14-25-16-18-27-20-30(39(37)32(31)23-11-7-4-8-12-23)38(29)40-35(26)33(24)34(25)36(27)40/h3-21,42H,1-2H3.
What are the key properties of 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol?
2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol has a molecular weight of 534.66 g/mol, XLogP of 11.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diphenyl-4-octacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2(7),3,5,8(25),9,11,13(22),14,16(21),17,19,23-tridecaenyl)propan-2-ol is sourced from PubChem (CID 102588190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).