13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene

C42H26N4 — CID 132596629

IUPAC13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c4nc5ccccc5nc4c4cccc5c6nc7ccccc7nc6c2c3c54)cc1
InChIInChI=1S/C42H26N4/c1-23-14-18-25(19-15-23)29-22-30(26-20-16-24(2)17-21-26)37-38-35-27(39-41(36(29)38)45-33-12-5-3-10-31(33)43-39)8-7-9-28(35)40-42(37)46-34-13-6-4-11-32(34)44-40/h3-22H,1-2H3
InChIKeyCLNKNZAVFMMMBK-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.73
Rot. Bonds2

About 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene

13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene (PubChem CID 132596629) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene.

Molecular Properties

Compound Name13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
PubChem CID132596629
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)c3c4nc5ccccc5nc4c4cccc5c6nc7ccccc7nc6c2c3c54)cc1
InChIInChI=1S/C42H26N4/c1-23-14-18-25(19-15-23)29-22-30(26-20-16-24(2)17-21-26)37-38-35-27(39-41(36(29)38)45-33-12-5-3-10-31(33)43-39)8-7-9-28(35)40-42(37)46-34-13-6-4-11-32(34)44-40/h3-22H,1-2H3
InChIKeyCLNKNZAVFMMMBK-UHFFFAOYSA-N
XLogP10.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The IUPAC name of 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene (CID 132596629) is 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene.
What is the SMILES notation for 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The canonical SMILES for 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene is Cc1ccc(-c2cc(-c3ccc(C)cc3)c3c4nc5ccccc5nc4c4cccc5c6nc7ccccc7nc6c2c3c54)cc1.
What is the InChIKey of 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
The InChIKey is CLNKNZAVFMMMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-23-14-18-25(19-15-23)29-22-30(26-20-16-24(2)17-21-26)37-38-35-27(39-41(36(29)38)45-33-12-5-3-10-31(33)43-39)8-7-9-28(35)40-42(37)46-34-13-6-4-11-32(34)44-40/h3-22H,1-2H3.
What are the key properties of 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene?
13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene has a molecular weight of 586.70 g/mol, XLogP of 10.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13,15-bis(4-methylphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27,29-hexadecaene is sourced from PubChem (CID 132596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).