11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C48H63IO4 — CID 102450399

IUPAC11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(I)ccc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C48H63IO4/c1-11-20-50-43-32-16-15-17-33(43)25-36-28-40(48(8,9)10)30-38(45(36)52-22-13-3)31-41-42(49)19-18-34(46(41)53-23-14-4)26-37-29-39(47(5,6)7)27-35(24-32)44(37)51-21-12-2/h15-19,27-30H,11-14,20-26,31H2,1-10H3
InChIKeySYIQZJGCRHUFIX-UHFFFAOYSA-N
MW830.93 g/mol
LogP12.72
Rot. Bonds12

About 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 102450399) has the molecular formula C48H63IO4 and a molecular weight of 830.93 g/mol. Its IUPAC name is 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID102450399
Molecular FormulaC48H63IO4
Molecular Weight830.93 g/mol
Exact Mass830.38
IUPAC Name11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(I)ccc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2
InChIInChI=1S/C48H63IO4/c1-11-20-50-43-32-16-15-17-33(43)25-36-28-40(48(8,9)10)30-38(45(36)52-22-13-3)31-41-42(49)19-18-34(46(41)53-23-14-4)26-37-29-39(47(5,6)7)27-35(24-32)44(37)51-21-12-2/h15-19,27-30H,11-14,20-26,31H2,1-10H3
InChIKeySYIQZJGCRHUFIX-UHFFFAOYSA-N
XLogP12.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.93
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 102450399) is 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cccc1Cc1cc(C(C)(C)C)cc(c1OCCC)Cc1c(I)ccc(c1OCCC)Cc1cc(C(C)(C)C)cc(c1OCCC)C2.
What is the InChIKey of 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is SYIQZJGCRHUFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63IO4/c1-11-20-50-43-32-16-15-17-33(43)25-36-28-40(48(8,9)10)30-38(45(36)52-22-13-3)31-41-42(49)19-18-34(46(41)53-23-14-4)26-37-29-39(47(5,6)7)27-35(24-32)44(37)51-21-12-2/h15-19,27-30H,11-14,20-26,31H2,1-10H3.
What are the key properties of 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 830.93 g/mol, XLogP of 12.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,23-ditert-butyl-4-iodo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 102450399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).