7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene

C62H40O2 — CID 163810228

IUPAC7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene
SMILESCCOc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(OCC)c4)cc3c3cc4c(cc23)-c2cc3ccccc3c3cccc-4c23)-c2cc3ccccc3c3cccc-5c23)c1
InChIInChI=1S/C62H40O2/c1-3-63-39-17-9-15-35(25-39)47-29-53-54(55-31-49-45-23-11-21-43-41-19-7-5-13-37(41)27-59(61(43)45)57(49)33-51(47)55)30-48(36-16-10-18-40(26-36)64-4-2)52-34-58-50(32-56(52)53)46-24-12-22-44-42-20-8-6-14-38(42)28-60(58)62(44)46/h5-34H,3-4H2,1-2H3
InChIKeyCSISHONAGIPRQJ-UHFFFAOYSA-N
MW817.00 g/mol
LogP17.19
Rot. Bonds6

About 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene

7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene (PubChem CID 163810228) has the molecular formula C62H40O2 and a molecular weight of 817.00 g/mol. Its IUPAC name is 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene.

Molecular Properties

Compound Name7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene
PubChem CID163810228
Molecular FormulaC62H40O2
Molecular Weight817.00 g/mol
Exact Mass816.30
IUPAC Name7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene
SMILESCCOc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(OCC)c4)cc3c3cc4c(cc23)-c2cc3ccccc3c3cccc-4c23)-c2cc3ccccc3c3cccc-5c23)c1
InChIInChI=1S/C62H40O2/c1-3-63-39-17-9-15-35(25-39)47-29-53-54(55-31-49-45-23-11-21-43-41-19-7-5-13-37(41)27-59(61(43)45)57(49)33-51(47)55)30-48(36-16-10-18-40(26-36)64-4-2)52-34-58-50(32-56(52)53)46-24-12-22-44-42-20-8-6-14-38(42)28-60(58)62(44)46/h5-34H,3-4H2,1-2H3
InChIKeyCSISHONAGIPRQJ-UHFFFAOYSA-N
XLogP17.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene?
The IUPAC name of 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene (CID 163810228) is 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene.
What is the SMILES notation for 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene?
The canonical SMILES for 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene is CCOc1cccc(-c2cc3c4cc5c(cc4c(-c4cccc(OCC)c4)cc3c3cc4c(cc23)-c2cc3ccccc3c3cccc-4c23)-c2cc3ccccc3c3cccc-5c23)c1.
What is the InChIKey of 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene?
The InChIKey is CSISHONAGIPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40O2/c1-3-63-39-17-9-15-35(25-39)47-29-53-54(55-31-49-45-23-11-21-43-41-19-7-5-13-37(41)27-59(61(43)45)57(49)33-51(47)55)30-48(36-16-10-18-40(26-36)64-4-2)52-34-58-50(32-56(52)53)46-24-12-22-44-42-20-8-6-14-38(42)28-60(58)62(44)46/h5-34H,3-4H2,1-2H3.
What are the key properties of 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene?
7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene has a molecular weight of 817.00 g/mol, XLogP of 17.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene is sourced from PubChem (CID 163810228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).