9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene

C48H38O — CID 155105248

IUPAC9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
SMILESCCCCc1ccccc1-c1cc2c3cc(-c4ccccc4)oc3c3cc(-c4ccccc4CCCC)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C48H38O/c1-3-5-14-29-16-10-12-20-33(29)37-26-39-40-28-42(31-18-8-7-9-19-31)49-48(40)41-27-38(34-21-13-11-17-30(34)15-6-4-2)36-25-23-32-22-24-35(37)44-43(32)45(36)47(41)46(39)44/h7-13,16-28H,3-6,14-15H2,1-2H3
InChIKeyHUOQFFBFIYLZFM-UHFFFAOYSA-N
MW630.83 g/mol
LogP14.20
Rot. Bonds9

About 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene

9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene (PubChem CID 155105248) has the molecular formula C48H38O and a molecular weight of 630.83 g/mol. Its IUPAC name is 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene.

Molecular Properties

Compound Name9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
PubChem CID155105248
Molecular FormulaC48H38O
Molecular Weight630.83 g/mol
Exact Mass630.29
IUPAC Name9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
SMILESCCCCc1ccccc1-c1cc2c3cc(-c4ccccc4)oc3c3cc(-c4ccccc4CCCC)c4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C48H38O/c1-3-5-14-29-16-10-12-20-33(29)37-26-39-40-28-42(31-18-8-7-9-19-31)49-48(40)41-27-38(34-21-13-11-17-30(34)15-6-4-2)36-25-23-32-22-24-35(37)44-43(32)45(36)47(41)46(39)44/h7-13,16-28H,3-6,14-15H2,1-2H3
InChIKeyHUOQFFBFIYLZFM-UHFFFAOYSA-N
XLogP14.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The IUPAC name of 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene (CID 155105248) is 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene.
What is the SMILES notation for 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The canonical SMILES for 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene is CCCCc1ccccc1-c1cc2c3cc(-c4ccccc4)oc3c3cc(-c4ccccc4CCCC)c4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The InChIKey is HUOQFFBFIYLZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38O/c1-3-5-14-29-16-10-12-20-33(29)37-26-39-40-28-42(31-18-8-7-9-19-31)49-48(40)41-27-38(34-21-13-11-17-30(34)15-6-4-2)36-25-23-32-22-24-35(37)44-43(32)45(36)47(41)46(39)44/h7-13,16-28H,3-6,14-15H2,1-2H3.
What are the key properties of 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene has a molecular weight of 630.83 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene is sourced from PubChem (CID 155105248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).