7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene

C62H72 — CID 58411450

IUPAC7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(CCCCCCCCCCCC)cc7)ccc6c5ccc43)c2)cc1
InChIInChI=1S/C62H72/c1-3-5-7-9-11-13-15-17-19-21-23-47-25-29-49(30-26-47)51-33-37-55-53(45-51)35-39-59-57(55)41-43-62-60-40-36-54-46-52(34-38-56(54)58(60)42-44-61(59)62)50-31-27-48(28-32-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-46H,3-24H2,1-2H3
InChIKeyMWWVGXDLCRMXJX-UHFFFAOYSA-N
MW817.26 g/mol
LogP19.71
Rot. Bonds24

About 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene

7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene (PubChem CID 58411450) has the molecular formula C62H72 and a molecular weight of 817.26 g/mol. Its IUPAC name is 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene.

Molecular Properties

Compound Name7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
PubChem CID58411450
Molecular FormulaC62H72
Molecular Weight817.26 g/mol
Exact Mass816.56
IUPAC Name7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(CCCCCCCCCCCC)cc7)ccc6c5ccc43)c2)cc1
InChIInChI=1S/C62H72/c1-3-5-7-9-11-13-15-17-19-21-23-47-25-29-49(30-26-47)51-33-37-55-53(45-51)35-39-59-57(55)41-43-62-60-40-36-54-46-52(34-38-56(54)58(60)42-44-61(59)62)50-31-27-48(28-32-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-46H,3-24H2,1-2H3
InChIKeyMWWVGXDLCRMXJX-UHFFFAOYSA-N
XLogP19.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.26
LogP ≤ 519.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene with MolForge

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Related Compounds

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CID 122229157
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
1-octyl-4-(4-octylphenyl)benzene
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CID 177425014
9,23-didecyl-16-thiaheptacyclo[15.12.0.02,15.05,14.06,11.018,27.021,26]nonacosa-1(17),2(15),3,5(14),6(11),7,9,12,18(27),19,21(26),22,24,28-tetradecaene
CID 158576615
[4-[4-(6-hexylnaphthalen-2-yl)phenyl]phenyl]methanamine
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1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
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1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834

Frequently Asked Questions

What is the IUPAC name of 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene?
The IUPAC name of 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene (CID 58411450) is 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene.
What is the SMILES notation for 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene?
The canonical SMILES for 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene is CCCCCCCCCCCCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(CCCCCCCCCCCC)cc7)ccc6c5ccc43)c2)cc1.
What is the InChIKey of 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene?
The InChIKey is MWWVGXDLCRMXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72/c1-3-5-7-9-11-13-15-17-19-21-23-47-25-29-49(30-26-47)51-33-37-55-53(45-51)35-39-59-57(55)41-43-62-60-40-36-54-46-52(34-38-56(54)58(60)42-44-61(59)62)50-31-27-48(28-32-50)24-22-20-18-16-14-12-10-8-6-4-2/h25-46H,3-24H2,1-2H3.
What are the key properties of 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene?
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene has a molecular weight of 817.26 g/mol, XLogP of 19.71, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene is sourced from PubChem (CID 58411450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).