4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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

C52H48N4O4 — CID 91165787

IUPAC4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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
SMILESCCCCn1cc2cc1C(c1cccc(OC)c1)=c1ccc([nH]1)=C(c1cccc(OC)c1)c1ccc([nH]1)C(c1cccc(OC)c1)=c1ccc([nH]1)=C2c1cccc(OC)c1
InChIInChI=1S/C52H48N4O4/c1-6-7-26-56-32-37-31-48(56)52(36-15-11-19-41(30-36)60-5)47-25-24-46(55-47)51(35-14-10-18-40(29-35)59-4)45-23-22-44(54-45)50(34-13-9-17-39(28-34)58-3)43-21-20-42(53-43)49(37)33-12-8-16-38(27-33)57-2/h8-25,27-32,53-55H,6-7,26H2,1-5H3
InChIKeyWDEHXGGQCYVHEU-UHFFFAOYSA-N
MW792.98 g/mol
LogP7.61
Rot. Bonds11

About 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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

4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 91165787) has the molecular formula C52H48N4O4 and a molecular weight of 792.98 g/mol. Its IUPAC name is 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 Name4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 CID91165787
Molecular FormulaC52H48N4O4
Molecular Weight792.98 g/mol
Exact Mass792.37
IUPAC Name4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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
SMILESCCCCn1cc2cc1C(c1cccc(OC)c1)=c1ccc([nH]1)=C(c1cccc(OC)c1)c1ccc([nH]1)C(c1cccc(OC)c1)=c1ccc([nH]1)=C2c1cccc(OC)c1
InChIInChI=1S/C52H48N4O4/c1-6-7-26-56-32-37-31-48(56)52(36-15-11-19-41(30-36)60-5)47-25-24-46(55-47)51(35-14-10-18-40(29-35)59-4)45-23-22-44(54-45)50(34-13-9-17-39(28-34)58-3)43-21-20-42(53-43)49(37)33-12-8-16-38(27-33)57-2/h8-25,27-32,53-55H,6-7,26H2,1-5H3
InChIKeyWDEHXGGQCYVHEU-UHFFFAOYSA-N
XLogP7.61
TPSA89.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 91165787) is 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 CCCCn1cc2cc1C(c1cccc(OC)c1)=c1ccc([nH]1)=C(c1cccc(OC)c1)c1ccc([nH]1)C(c1cccc(OC)c1)=c1ccc([nH]1)=C2c1cccc(OC)c1.
What is the InChIKey of 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 WDEHXGGQCYVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N4O4/c1-6-7-26-56-32-37-31-48(56)52(36-15-11-19-41(30-36)60-5)47-25-24-46(55-47)51(35-14-10-18-40(29-35)59-4)45-23-22-44(54-45)50(34-13-9-17-39(28-34)58-3)43-21-20-42(53-43)49(37)33-12-8-16-38(27-33)57-2/h8-25,27-32,53-55H,6-7,26H2,1-5H3.
What are the key properties of 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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?
4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 792.98 g/mol, XLogP of 7.61, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,7,12,17-tetrakis(3-methoxyphenyl)-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 91165787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).