21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene

C43H29N3 — CID 139506231

IUPAC21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene
SMILESCN1c2c(ccc3c2c2ccccc2n3-c2ccccc2)-c2ccccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C43H29N3/c1-44-41-33(26-27-39-40(41)36-21-11-13-23-38(36)45(39)28-14-4-2-5-15-28)30-18-8-9-19-31(30)34-24-25-35-32-20-10-12-22-37(32)46(43(35)42(34)44)29-16-6-3-7-17-29/h2-27H,1H3
InChIKeyMMGPESXLNSOKIH-UHFFFAOYSA-N
MW587.73 g/mol
LogP11.30
Rot. Bonds2

About 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene

21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene (PubChem CID 139506231) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene.

Molecular Properties

Compound Name21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene
PubChem CID139506231
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene
SMILESCN1c2c(ccc3c2c2ccccc2n3-c2ccccc2)-c2ccccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21
InChIInChI=1S/C43H29N3/c1-44-41-33(26-27-39-40(41)36-21-11-13-23-38(36)45(39)28-14-4-2-5-15-28)30-18-8-9-19-31(30)34-24-25-35-32-20-10-12-22-37(32)46(43(35)42(34)44)29-16-6-3-7-17-29/h2-27H,1H3
InChIKeyMMGPESXLNSOKIH-UHFFFAOYSA-N
XLogP11.30
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene?
The IUPAC name of 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene (CID 139506231) is 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene.
What is the SMILES notation for 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene?
The canonical SMILES for 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene is CN1c2c(ccc3c2c2ccccc2n3-c2ccccc2)-c2ccccc2-c2ccc3c4ccccc4n(-c4ccccc4)c3c21.
What is the InChIKey of 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene?
The InChIKey is MMGPESXLNSOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3/c1-44-41-33(26-27-39-40(41)36-21-11-13-23-38(36)45(39)28-14-4-2-5-15-28)30-18-8-9-19-31(30)34-24-25-35-32-20-10-12-22-37(32)46(43(35)42(34)44)29-16-6-3-7-17-29/h2-27H,1H3.
What are the key properties of 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene?
21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene has a molecular weight of 587.73 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-18,30-diphenyl-18,21,30-triazaoctacyclo[20.11.0.02,7.08,20.011,19.012,17.023,31.024,29]tritriaconta-1(22),2,4,6,8(20),9,11(19),12,14,16,23(31),24,26,28,32-pentadecaene is sourced from PubChem (CID 139506231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).