2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene

C49H42N4O4 — CID 90768996

IUPAC2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
SMILESCOc1cccc(C2=c3ccc([nH]3)=C(c3cccc(OC)c3)c3ccc([nH]3)C(c3cccc(OC)c3)=c3ccc([nH]3)=C(c3cccc(OC)c3)c3cc2cn3C)c1
InChIInChI=1S/C49H42N4O4/c1-53-29-34-28-45(53)49(33-13-9-17-38(27-33)57-5)44-23-22-43(52-44)48(32-12-8-16-37(26-32)56-4)42-21-20-41(51-42)47(31-11-7-15-36(25-31)55-3)40-19-18-39(50-40)46(34)30-10-6-14-35(24-30)54-2/h6-29,50-52H,1-5H3
InChIKeyKOTOFSKDNIBDEK-UHFFFAOYSA-N
MW750.90 g/mol
LogP6.35
Rot. Bonds8

About 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene

2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene (PubChem CID 90768996) has the molecular formula C49H42N4O4 and a molecular weight of 750.90 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
PubChem CID90768996
Molecular FormulaC49H42N4O4
Molecular Weight750.90 g/mol
Exact Mass750.32
IUPAC Name2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene
SMILESCOc1cccc(C2=c3ccc([nH]3)=C(c3cccc(OC)c3)c3ccc([nH]3)C(c3cccc(OC)c3)=c3ccc([nH]3)=C(c3cccc(OC)c3)c3cc2cn3C)c1
InChIInChI=1S/C49H42N4O4/c1-53-29-34-28-45(53)49(33-13-9-17-38(27-33)57-5)44-23-22-43(52-44)48(32-12-8-16-37(26-32)56-4)42-21-20-41(51-42)47(31-11-7-15-36(25-31)55-3)40-19-18-39(50-40)46(34)30-10-6-14-35(24-30)54-2/h6-29,50-52H,1-5H3
InChIKeyKOTOFSKDNIBDEK-UHFFFAOYSA-N
XLogP6.35
TPSA89.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene (CID 90768996) is 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene is COc1cccc(C2=c3ccc([nH]3)=C(c3cccc(OC)c3)c3ccc([nH]3)C(c3cccc(OC)c3)=c3ccc([nH]3)=C(c3cccc(OC)c3)c3cc2cn3C)c1.
What is the InChIKey of 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene?
The InChIKey is KOTOFSKDNIBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N4O4/c1-53-29-34-28-45(53)49(33-13-9-17-38(27-33)57-5)44-23-22-43(52-44)48(32-12-8-16-37(26-32)56-4)42-21-20-41(51-42)47(31-11-7-15-36(25-31)55-3)40-19-18-39(50-40)46(34)30-10-6-14-35(24-30)54-2/h6-29,50-52H,1-5H3.
What are the key properties of 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene?
2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene has a molecular weight of 750.90 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(3-methoxyphenyl)-4-methyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 90768996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).