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

C44H32 — CID 102588193

IUPAC4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene
SMILESCCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCC)c2c3cc4ccc5ccc6ccc7cc(c12)c3c1c7c6c5c41
InChIInChI=1S/C44H32/c1-3-11-31-35(25-13-7-5-8-14-25)36(26-15-9-6-10-16-26)32(12-4-2)42-34-24-30-22-20-28-18-17-27-19-21-29-23-33(41(31)42)43(34)44-39(29)37(27)38(28)40(30)44/h5-10,13-24H,3-4,11-12H2,1-2H3
InChIKeyATQKHYLXKRULEQ-UHFFFAOYSA-N
MW560.74 g/mol
LogP12.75
Rot. Bonds6

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

4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene (PubChem CID 102588193) has the molecular formula C44H32 and a molecular weight of 560.74 g/mol. Its IUPAC name is 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene.

Molecular Properties

Compound Name4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene
PubChem CID102588193
Molecular FormulaC44H32
Molecular Weight560.74 g/mol
Exact Mass560.25
IUPAC Name4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene
SMILESCCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCC)c2c3cc4ccc5ccc6ccc7cc(c12)c3c1c7c6c5c41
InChIInChI=1S/C44H32/c1-3-11-31-35(25-13-7-5-8-14-25)36(26-15-9-6-10-16-26)32(12-4-2)42-34-24-30-22-20-28-18-17-27-19-21-29-23-33(41(31)42)43(34)44-39(29)37(27)38(28)40(30)44/h5-10,13-24H,3-4,11-12H2,1-2H3
InChIKeyATQKHYLXKRULEQ-UHFFFAOYSA-N
XLogP12.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene?
The IUPAC name of 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene (CID 102588193) is 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene.
What is the SMILES notation for 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene?
The canonical SMILES for 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene is CCCc1c(-c2ccccc2)c(-c2ccccc2)c(CCC)c2c3cc4ccc5ccc6ccc7cc(c12)c3c1c7c6c5c41.
What is the InChIKey of 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene?
The InChIKey is ATQKHYLXKRULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32/c1-3-11-31-35(25-13-7-5-8-14-25)36(26-15-9-6-10-16-26)32(12-4-2)42-34-24-30-22-20-28-18-17-27-19-21-29-23-33(41(31)42)43(34)44-39(29)37(27)38(28)40(30)44/h5-10,13-24H,3-4,11-12H2,1-2H3.
What are the key properties of 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene?
4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene has a molecular weight of 560.74 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-3,6-dipropyloctacyclo[17.6.1.02,7.08,25.010,23.013,22.016,21.020,24]hexacosa-1(26),2,4,6,8(25),9,11,13(22),14,16(21),17,19,23-tridecaene is sourced from PubChem (CID 102588193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).