3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene

C30H18N6 — CID 10647736

IUPAC3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene
SMILESc1cc2cc(n1)c1cc(ccn1)c1ccnc(c1)c1cc(ccn1)c1ccnc(c1)c1cc2ccn1
InChIInChI=1S/C30H18N6/c1-7-31-25-13-19(1)20-2-8-32-26(14-20)28-16-22(4-10-34-28)24-6-12-36-30(18-24)29-17-23(5-11-35-29)21-3-9-33-27(25)15-21/h1-18H
InChIKeyDTKLKKVMIVASSI-UHFFFAOYSA-N
MW462.52 g/mol
LogP6.66
Rot. Bonds

About 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene

3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene (PubChem CID 10647736) has the molecular formula C30H18N6 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene.

Molecular Properties

Compound Name3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene
PubChem CID10647736
Molecular FormulaC30H18N6
Molecular Weight462.52 g/mol
Exact Mass462.16
IUPAC Name3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene
SMILESc1cc2cc(n1)c1cc(ccn1)c1ccnc(c1)c1cc(ccn1)c1ccnc(c1)c1cc2ccn1
InChIInChI=1S/C30H18N6/c1-7-31-25-13-19(1)20-2-8-32-26(14-20)28-16-22(4-10-34-28)24-6-12-36-30(18-24)29-17-23(5-11-35-29)21-3-9-33-27(25)15-21/h1-18H
InChIKeyDTKLKKVMIVASSI-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 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene?
The IUPAC name of 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene (CID 10647736) is 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene.
What is the SMILES notation for 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene?
The canonical SMILES for 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene is c1cc2cc(n1)c1cc(ccn1)c1ccnc(c1)c1cc(ccn1)c1ccnc(c1)c1cc2ccn1.
What is the InChIKey of 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene?
The InChIKey is DTKLKKVMIVASSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N6/c1-7-31-25-13-19(1)20-2-8-32-26(14-20)28-16-22(4-10-34-28)24-6-12-36-30(18-24)29-17-23(5-11-35-29)21-3-9-33-27(25)15-21/h1-18H.
What are the key properties of 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene?
3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-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 3,10,13,20,23,30-hexazaheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaene is sourced from PubChem (CID 10647736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).