12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene

C58H36Cl4N6O2 — CID 102214492

IUPAC12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene
SMILESClc1cccc(Cl)c1C1=NOC2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C3C(c5c(Cl)cccc5Cl)=NOC43)C12
InChIInChI=1S/C58H36Cl4N6O2/c59-35-23-13-24-36(60)47(35)53-49-51-43(31-15-5-1-6-16-31)39-27-29-41(63-39)45(33-19-9-3-10-20-33)56-58-50(54(68-70-58)48-37(61)25-14-26-38(48)62)52(66-56)44(32-17-7-2-8-18-32)40-28-30-42(64-40)46(34-21-11-4-12-22-34)55(65-51)57(49)69-67-53/h1-30,49-50,57-58,63-64H/b43-39-,44-40-,45-41-,46-42-,51-43-,52-44-,55-46-,56-45-
InChIKeyDFHHQWXRUVYDDJ-MCQGEYJPSA-N
MW990.78 g/mol
LogP16.12
Rot. Bonds6

About 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene

12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene (PubChem CID 102214492) has the molecular formula C58H36Cl4N6O2 and a molecular weight of 990.78 g/mol. Its IUPAC name is 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene.

Molecular Properties

Compound Name12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene
PubChem CID102214492
Molecular FormulaC58H36Cl4N6O2
Molecular Weight990.78 g/mol
Exact Mass988.17
IUPAC Name12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene
SMILESClc1cccc(Cl)c1C1=NOC2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C3C(c5c(Cl)cccc5Cl)=NOC43)C12
InChIInChI=1S/C58H36Cl4N6O2/c59-35-23-13-24-36(60)47(35)53-49-51-43(31-15-5-1-6-16-31)39-27-29-41(63-39)45(33-19-9-3-10-20-33)56-58-50(54(68-70-58)48-37(61)25-14-26-38(48)62)52(66-56)44(32-17-7-2-8-18-32)40-28-30-42(64-40)46(34-21-11-4-12-22-34)55(65-51)57(49)69-67-53/h1-30,49-50,57-58,63-64H/b43-39-,44-40-,45-41-,46-42-,51-43-,52-44-,55-46-,56-45-
InChIKeyDFHHQWXRUVYDDJ-MCQGEYJPSA-N
XLogP16.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.78
LogP ≤ 516.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene?
The IUPAC name of 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene (CID 102214492) is 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene.
What is the SMILES notation for 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene?
The canonical SMILES for 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene is Clc1cccc(Cl)c1C1=NOC2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C3C(c5c(Cl)cccc5Cl)=NOC43)C12.
What is the InChIKey of 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene?
The InChIKey is DFHHQWXRUVYDDJ-MCQGEYJPSA-N. The full InChI is InChI=1S/C58H36Cl4N6O2/c59-35-23-13-24-36(60)47(35)53-49-51-43(31-15-5-1-6-16-31)39-27-29-41(63-39)45(33-19-9-3-10-20-33)56-58-50(54(68-70-58)48-37(61)25-14-26-38(48)62)52(66-56)44(32-17-7-2-8-18-32)40-28-30-42(64-40)46(34-21-11-4-12-22-34)55(65-51)57(49)69-67-53/h1-30,49-50,57-58,63-64H/b43-39-,44-40-,45-41-,46-42-,51-43-,52-44-,55-46-,56-45-.
What are the key properties of 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene?
12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene has a molecular weight of 990.78 g/mol, XLogP of 16.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,25-bis(2,6-dichlorophenyl)-2,7,15,20-tetraphenyl-10,23-dioxa-11,24,27,28,29,30-hexazaheptacyclo[19.5.1.13,6.18,14.116,19.09,13.022,26]triaconta-1(27),2,4,6,8(29),11,14,16,18,20,24-undecaene is sourced from PubChem (CID 102214492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).