5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane

C61H42O2 — CID 142925802

IUPAC5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane
SMILESCCC.c1ccc(-c2ccc(-c3cc4c(oc5cccc6c5c4c4cccc5oc7c8ccccc8c(-c8ccc(-c9ccccc9)cc8)cc7c6c54)c4ccccc34)cc2)cc1
InChIInChI=1S/C58H34O2.C3H8/c1-3-13-35(14-4-1)37-25-29-39(30-26-37)47-33-49-53-45-21-11-24-52-56(45)54(46-22-12-23-51(55(46)53)59-57(49)43-19-9-7-17-41(43)47)50-34-48(42-18-8-10-20-44(42)58(50)60-52)40-31-27-38(28-32-40)36-15-5-2-6-16-36;1-3-2/h1-34H;3H2,1-2H3
InChIKeySWCXGHGINVSXGW-UHFFFAOYSA-N
MW807.00 g/mol
LogP18.18
Rot. Bonds4

About 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane

5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane (PubChem CID 142925802) has the molecular formula C61H42O2 and a molecular weight of 807.00 g/mol. Its IUPAC name is 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane.

Molecular Properties

Compound Name5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane
PubChem CID142925802
Molecular FormulaC61H42O2
Molecular Weight807.00 g/mol
Exact Mass806.32
IUPAC Name5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane
SMILESCCC.c1ccc(-c2ccc(-c3cc4c(oc5cccc6c5c4c4cccc5oc7c8ccccc8c(-c8ccc(-c9ccccc9)cc8)cc7c6c54)c4ccccc34)cc2)cc1
InChIInChI=1S/C58H34O2.C3H8/c1-3-13-35(14-4-1)37-25-29-39(30-26-37)47-33-49-53-45-21-11-24-52-56(45)54(46-22-12-23-51(55(46)53)59-57(49)43-19-9-7-17-41(43)47)50-34-48(42-18-8-10-20-44(42)58(50)60-52)40-31-27-38(28-32-40)36-15-5-2-6-16-36;1-3-2/h1-34H;3H2,1-2H3
InChIKeySWCXGHGINVSXGW-UHFFFAOYSA-N
XLogP18.18
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.00
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane with MolForge

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Related Compounds

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CID 155423541
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CID 167190989
4-phenyl-N-(4-phenylphenyl)-N-[4-[5-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]phenyl]aniline
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N-dibenzofuran-4-yl-N,5-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
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CID 176818532
N-naphthalen-1-yl-5-(2-phenylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
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5-[4-(4-methylphenyl)phenyl]naphtho[1,2-b][1]benzofuran
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5,9-diphenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 167253438
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Frequently Asked Questions

What is the IUPAC name of 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane?
The IUPAC name of 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane (CID 142925802) is 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane.
What is the SMILES notation for 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane?
The canonical SMILES for 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane is CCC.c1ccc(-c2ccc(-c3cc4c(oc5cccc6c5c4c4cccc5oc7c8ccccc8c(-c8ccc(-c9ccccc9)cc8)cc7c6c54)c4ccccc34)cc2)cc1.
What is the InChIKey of 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane?
The InChIKey is SWCXGHGINVSXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34O2.C3H8/c1-3-13-35(14-4-1)37-25-29-39(30-26-37)47-33-49-53-45-21-11-24-52-56(45)54(46-22-12-23-51(55(46)53)59-57(49)43-19-9-7-17-41(43)47)50-34-48(42-18-8-10-20-44(42)58(50)60-52)40-31-27-38(28-32-40)36-15-5-2-6-16-36;1-3-2/h1-34H;3H2,1-2H3.
What are the key properties of 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane?
5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane has a molecular weight of 807.00 g/mol, XLogP of 18.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,22-bis(4-phenylphenyl)-13,30-dioxanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene;propane is sourced from PubChem (CID 142925802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).