31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene

C30H18N6 — CID 13062899

IUPAC31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene
SMILESc1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H
InChIKeyMIRQOHKSVLYPDX-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.66
Rot. Bonds

About 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene

31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene (PubChem CID 13062899) has the molecular formula C30H18N6 and a molecular weight of 462.52 g/mol. Its IUPAC name is 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene.

Molecular Properties

Compound Name31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene
PubChem CID13062899
Molecular FormulaC30H18N6
Molecular Weight462.52 g/mol
Exact Mass462.16
IUPAC Name31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene
SMILESc1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1
InChIInChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H
InChIKeyMIRQOHKSVLYPDX-UHFFFAOYSA-N
XLogP6.66
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene?
The IUPAC name of 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene (CID 13062899) is 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene.
What is the SMILES notation for 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene?
The canonical SMILES for 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene is c1cc2nc(c1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc(n1)c1cccc2n1.
What is the InChIKey of 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene?
The InChIKey is MIRQOHKSVLYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N6/c1-7-19-21-9-2-11-23(32-21)25-13-4-15-27(34-25)29-17-6-18-30(36-29)28-16-5-14-26(35-28)24-12-3-10-22(33-24)20(8-1)31-19/h1-18H.
What are the key properties of 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene?
31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene has a molecular weight of 462.52 g/mol, XLogP of 6.66, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 31,32,33,34,35,36-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(31),2(36),3,5,7(35),8,10,12(34),13,15,17,19,21(33),22,24,26(32),27,29-octadecaene is sourced from PubChem (CID 13062899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).