6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene

C102H164N4O6 — CID 177485690

IUPAC6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
SMILESCCCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)c3ccc([nH]3)/C(c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)=C3/C=CC(=N3)c3ccc2[nH]3)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H164N4O6/c1-7-13-19-25-31-37-43-49-55-61-75-107-95-81-85(82-96(108-76-62-56-50-44-38-32-26-20-14-8-2)101(95)111-79-65-59-53-47-41-35-29-23-17-11-5)99-91-71-67-87(103-91)89-69-73-93(105-89)100(94-74-70-90(106-94)88-68-72-92(99)104-88)86-83-97(109-77-63-57-51-45-39-33-27-21-15-9-3)102(112-80-66-60-54-48-42-36-30-24-18-12-6)98(84-86)110-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84,103,106H,7-66,75-80H2,1-6H3/b89-87-,90-88+,99-91-,99-92-,100-93-,100-94+
InChIKeyMVNRGWZMSAHHPY-TUCLRXOGSA-N
MW1542.46 g/mol
LogP32.09
Rot. Bonds74

About 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene

6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene (PubChem CID 177485690) has the molecular formula C102H164N4O6 and a molecular weight of 1542.46 g/mol. Its IUPAC name is 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene.

Molecular Properties

Compound Name6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
PubChem CID177485690
Molecular FormulaC102H164N4O6
Molecular Weight1542.46 g/mol
Exact Mass1541.27
IUPAC Name6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
SMILESCCCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)c3ccc([nH]3)/C(c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)=C3/C=CC(=N3)c3ccc2[nH]3)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H164N4O6/c1-7-13-19-25-31-37-43-49-55-61-75-107-95-81-85(82-96(108-76-62-56-50-44-38-32-26-20-14-8-2)101(95)111-79-65-59-53-47-41-35-29-23-17-11-5)99-91-71-67-87(103-91)89-69-73-93(105-89)100(94-74-70-90(106-94)88-68-72-92(99)104-88)86-83-97(109-77-63-57-51-45-39-33-27-21-15-9-3)102(112-80-66-60-54-48-42-36-30-24-18-12-6)98(84-86)110-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84,103,106H,7-66,75-80H2,1-6H3/b89-87-,90-88+,99-91-,99-92-,100-93-,100-94+
InChIKeyMVNRGWZMSAHHPY-TUCLRXOGSA-N
XLogP32.09
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds74
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001542.46
LogP ≤ 532.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene?
The IUPAC name of 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene (CID 177485690) is 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene.
What is the SMILES notation for 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene?
The canonical SMILES for 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene is CCCCCCCCCCCCOc1cc(/C2=C3\C=CC(=N3)c3ccc([nH]3)/C(c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)=C3/C=CC(=N3)c3ccc2[nH]3)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene?
The InChIKey is MVNRGWZMSAHHPY-TUCLRXOGSA-N. The full InChI is InChI=1S/C102H164N4O6/c1-7-13-19-25-31-37-43-49-55-61-75-107-95-81-85(82-96(108-76-62-56-50-44-38-32-26-20-14-8-2)101(95)111-79-65-59-53-47-41-35-29-23-17-11-5)99-91-71-67-87(103-91)89-69-73-93(105-89)100(94-74-70-90(106-94)88-68-72-92(99)104-88)86-83-97(109-77-63-57-51-45-39-33-27-21-15-9-3)102(112-80-66-60-54-48-42-36-30-24-18-12-6)98(84-86)110-78-64-58-52-46-40-34-28-22-16-10-4/h67-74,81-84,103,106H,7-66,75-80H2,1-6H3/b89-87-,90-88+,99-91-,99-92-,100-93-,100-94+.
What are the key properties of 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene?
6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene has a molecular weight of 1542.46 g/mol, XLogP of 32.09, 74 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene is sourced from PubChem (CID 177485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).