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

C29H28N4 — CID 11281899

IUPACN,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
SMILESCCN(CC)c1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C29H28N4/c1-3-33(4-2)22-13-9-19(10-14-22)25-23-15-11-20-7-5-17-30-26(20)28(23)32-29-24(25)16-12-21-8-6-18-31-27(21)29/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3
InChIKeyQMBHOEWSJYNFKO-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.92
Rot. Bonds4

About 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

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 (PubChem CID 11281899) has the molecular formula C29H28N4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID11281899
Molecular FormulaC29H28N4
Molecular Weight432.57 g/mol
Exact Mass432.23
IUPAC NameN,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
SMILESCCN(CC)c1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C29H28N4/c1-3-33(4-2)22-13-9-19(10-14-22)25-23-15-11-20-7-5-17-30-26(20)28(23)32-29-24(25)16-12-21-8-6-18-31-27(21)29/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3
InChIKeyQMBHOEWSJYNFKO-UHFFFAOYSA-N
XLogP5.92
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N,N-diethyl-4-pyrido[2,3-d]pyrimidin-2-ylaniline
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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
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CID 175630107
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1.
What is the InChIKey of 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?
The InChIKey is QMBHOEWSJYNFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4/c1-3-33(4-2)22-13-9-19(10-14-22)25-23-15-11-20-7-5-17-30-26(20)28(23)32-29-24(25)16-12-21-8-6-18-31-27(21)29/h5-10,13-14,17-18H,3-4,11-12,15-16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 432.57 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11281899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).