12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C27H12N10OS — CID 138721916

IUPAC12-(4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESC1=CC2=C(N=C1)N(C3=NC=NC=C23)C4=CC5=C(N=C4)OC6=CN=C(N=C56)C7=C8C(=NC=C7)C9=CN=CN=C9S8
InChIInChI=1S/C27H12N10OS/c1-2-14-17-8-28-11-34-25(17)37(24(14)31-4-1)13-6-16-20-19(38-26(16)33-7-13)10-32-23(36-20)15-3-5-30-21-18-9-29-12-35-27(18)39-22(15)21/h1-12H
InChIKeyRUHATGACNBIXRP-UHFFFAOYSA-N
MW524.50 g/mol
LogP3.90
Rot. Bonds2

About 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 138721916) has the molecular formula C27H12N10OS and a molecular weight of 524.50 g/mol. Its IUPAC name is 12-(4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID138721916
Molecular FormulaC27H12N10OS
Molecular Weight524.50 g/mol
Exact Mass524.09
IUPAC Name12-(4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESC1=CC2=C(N=C1)N(C3=NC=NC=C23)C4=CC5=C(N=C4)OC6=CN=C(N=C56)C7=C8C(=NC=C7)C9=CN=CN=C9S8
InChIInChI=1S/C27H12N10OS/c1-2-14-17-8-28-11-34-25(17)37(24(14)31-4-1)13-6-16-20-19(38-26(16)33-7-13)10-32-23(36-20)15-3-5-30-21-18-9-29-12-35-27(18)39-22(15)21/h1-12H
InChIKeyRUHATGACNBIXRP-UHFFFAOYSA-N
XLogP3.90
TPSA162.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms39
Complexity918

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 138721916) is 12-(4,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is C1=CC2=C(N=C1)N(C3=NC=NC=C23)C4=CC5=C(N=C4)OC6=CN=C(N=C56)C7=C8C(=NC=C7)C9=CN=CN=C9S8.
What is the InChIKey of 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is RUHATGACNBIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N10OS/c1-2-14-17-8-28-11-34-25(17)37(24(14)31-4-1)13-6-16-20-19(38-26(16)33-7-13)10-32-23(36-20)15-3-5-30-21-18-9-29-12-35-27(18)39-22(15)21/h1-12H.
What are the key properties of 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 524.50 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4,6,8,10-Tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl)-4-(8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 138721916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).