1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene

C42H31N3 — CID 129311271

IUPAC1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene
SMILESCC12c3ccccc3-c3ccccc3-c3c1n(c1ccccc31)C1Nc3ccccc3C(c3ccc(-c4ccccc4)cc3)N12
InChIInChI=1S/C42H31N3/c1-42-35-20-10-7-16-31(35)30-15-5-6-17-32(30)38-34-19-9-12-22-37(34)44(40(38)42)41-43-36-21-11-8-18-33(36)39(45(41)42)29-25-23-28(24-26-29)27-13-3-2-4-14-27/h2-26,39,41,43H,1H3
InChIKeyRYNICLWBDANHHS-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.21
Rot. Bonds2

About 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene

1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene (PubChem CID 129311271) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene.

Molecular Properties

Compound Name1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene
PubChem CID129311271
Molecular FormulaC42H31N3
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC Name1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene
SMILESCC12c3ccccc3-c3ccccc3-c3c1n(c1ccccc31)C1Nc3ccccc3C(c3ccc(-c4ccccc4)cc3)N12
InChIInChI=1S/C42H31N3/c1-42-35-20-10-7-16-31(35)30-15-5-6-17-32(30)38-34-19-9-12-22-37(34)44(40(38)42)41-43-36-21-11-8-18-33(36)39(45(41)42)29-25-23-28(24-26-29)27-13-3-2-4-14-27/h2-26,39,41,43H,1H3
InChIKeyRYNICLWBDANHHS-UHFFFAOYSA-N
XLogP10.21
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene?
The IUPAC name of 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene (CID 129311271) is 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene.
What is the SMILES notation for 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene?
The canonical SMILES for 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene is CC12c3ccccc3-c3ccccc3-c3c1n(c1ccccc31)C1Nc3ccccc3C(c3ccc(-c4ccccc4)cc3)N12.
What is the InChIKey of 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene?
The InChIKey is RYNICLWBDANHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3/c1-42-35-20-10-7-16-31(35)30-15-5-6-17-32(30)38-34-19-9-12-22-37(34)44(40(38)42)41-43-36-21-11-8-18-33(36)39(45(41)42)29-25-23-28(24-26-29)27-13-3-2-4-14-27/h2-26,39,41,43H,1H3.
What are the key properties of 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene?
1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene has a molecular weight of 577.73 g/mol, XLogP of 10.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-phenylphenyl)-2,10,12-triazaoctacyclo[17.12.1.02,11.04,9.012,32.013,18.020,25.026,31]dotriaconta-4,6,8,13,15,17,19(32),20,22,24,26,28,30-tridecaene is sourced from PubChem (CID 129311271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).