13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C38H28N6 — CID 11671375

IUPAC13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1cnc2c(c1)CCc1c-2nc2c(c1-c1c3c(nc4c1CCc1cccnc1-4)-c1ncccc1CC3)CCc1cccnc1-2
InChIInChI=1S/C38H28N6/c1-5-21-9-13-25-29(26-14-10-22-6-2-18-40-32(22)36(26)43-35(25)31(21)39-17-1)30-27-15-11-23-7-3-19-41-33(23)37(27)44-38-28(30)16-12-24-8-4-20-42-34(24)38/h1-8,17-20H,9-16H2
InChIKeyCIUZCQHNCGYDCA-UHFFFAOYSA-N
MW568.68 g/mol
LogP6.79
Rot. Bonds1

About 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 11671375) has the molecular formula C38H28N6 and a molecular weight of 568.68 g/mol. Its IUPAC name is 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID11671375
Molecular FormulaC38H28N6
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1cnc2c(c1)CCc1c-2nc2c(c1-c1c3c(nc4c1CCc1cccnc1-4)-c1ncccc1CC3)CCc1cccnc1-2
InChIInChI=1S/C38H28N6/c1-5-21-9-13-25-29(26-14-10-22-6-2-18-40-32(22)36(26)43-35(25)31(21)39-17-1)30-27-15-11-23-7-3-19-41-33(23)37(27)44-38-28(30)16-12-24-8-4-20-42-34(24)38/h1-8,17-20H,9-16H2
InChIKeyCIUZCQHNCGYDCA-UHFFFAOYSA-N
XLogP6.79
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

N,N-diethyl-4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)aniline
CID 11281899
12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
CID 15265603
2-ethyl-5,6-dihydro-1,10-phenanthroline;propane
CID 155743377
5,6-dihydropyrido[3,2-h]quinazoline
CID 15783775
2,20-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,16(21),17,19-nonaene
CID 14812683
7-methyl-5,6-dihydrobenzo[h]quinoline
CID 126542796
5,6-dihydro-1,7-phenanthroline
CID 69016308
N-ethyl-5,6-dihydropyrido[3,2-h]quinazolin-2-amine
CID 70893965
5,6,9,10-tetrahydrobenzo[b][1,10]phenanthroline
CID 175804629
2-methylidene-4-azatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,11,13,15,17-octaene
CID 18715218
[3-(5,6-dihydropyrido[3,2-h]quinazolin-4-yl)naphthalen-1-yl]-trimethylsilane
CID 177070391
6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
CID 58992756

Frequently Asked Questions

What is the IUPAC name of 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 11671375) is 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is c1cnc2c(c1)CCc1c-2nc2c(c1-c1c3c(nc4c1CCc1cccnc1-4)-c1ncccc1CC3)CCc1cccnc1-2.
What is the InChIKey of 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is CIUZCQHNCGYDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N6/c1-5-21-9-13-25-29(26-14-10-22-6-2-18-40-32(22)36(26)43-35(25)31(21)39-17-1)30-27-15-11-23-7-3-19-41-33(23)37(27)44-38-28(30)16-12-24-8-4-20-42-34(24)38/h1-8,17-20H,9-16H2.
What are the key properties of 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene has a molecular weight of 568.68 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 11671375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).