28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene

C36H25N — CID 171043793

IUPAC28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene
SMILESCc1ccc2nc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C36H25N/c1-24-17-18-35-33-15-5-13-31(22-33)29-11-3-9-27(20-29)25-7-2-8-26(19-25)28-10-4-12-30(21-28)32-14-6-16-34(23-32)36(24)37-35/h2-23H,1H3
InChIKeyVVLYYBJMOAKCLH-UHFFFAOYSA-N
MW471.60 g/mol
LogP10.00
Rot. Bonds

About 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene

28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene (PubChem CID 171043793) has the molecular formula C36H25N and a molecular weight of 471.60 g/mol. Its IUPAC name is 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene.

Molecular Properties

Compound Name28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene
PubChem CID171043793
Molecular FormulaC36H25N
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene
SMILESCc1ccc2nc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1
InChIInChI=1S/C36H25N/c1-24-17-18-35-33-15-5-13-31(22-33)29-11-3-9-27(20-29)25-7-2-8-26(19-25)28-10-4-12-30(21-28)32-14-6-16-34(23-32)36(24)37-35/h2-23H,1H3
InChIKeyVVLYYBJMOAKCLH-UHFFFAOYSA-N
XLogP10.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene?
The IUPAC name of 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene (CID 171043793) is 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene.
What is the SMILES notation for 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene?
The canonical SMILES for 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene is Cc1ccc2nc1c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc(c1)c1cccc2c1.
What is the InChIKey of 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene?
The InChIKey is VVLYYBJMOAKCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N/c1-24-17-18-35-33-15-5-13-31(22-33)29-11-3-9-27(20-29)25-7-2-8-26(19-25)28-10-4-12-30(21-28)32-14-6-16-34(23-32)36(24)37-35/h2-23H,1H3.
What are the key properties of 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene?
28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene has a molecular weight of 471.60 g/mol, XLogP of 10.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 28-methyl-31-azaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2,4,6(36),7,9,11(35),12(34),13,15,17(33),18,20,22(32),23,25,27,29-octadecaene is sourced from PubChem (CID 171043793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).