3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene

C38H32N4 — CID 134941603

IUPAC3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene
SMILESC1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4c5ccccc5c(c5ccccc45)CN1C2)C3
InChIInChI=1S/C38H32N4/c1-2-10-28-27(9-1)35-21-39-17-18-41(25-39)23-37-31-13-5-7-15-33(31)38(34-16-8-6-14-32(34)37)24-42-20-19-40(26-42)22-36(28)30-12-4-3-11-29(30)35/h1-20H,21-26H2
InChIKeyMCLRUFCSUFPRGX-UHFFFAOYSA-N
MW544.70 g/mol
LogP8.11
Rot. Bonds

About 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene

3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene (PubChem CID 134941603) has the molecular formula C38H32N4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene.

Molecular Properties

Compound Name3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene
PubChem CID134941603
Molecular FormulaC38H32N4
Molecular Weight544.70 g/mol
Exact Mass544.26
IUPAC Name3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene
SMILESC1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4c5ccccc5c(c5ccccc45)CN1C2)C3
InChIInChI=1S/C38H32N4/c1-2-10-28-27(9-1)35-21-39-17-18-41(25-39)23-37-31-13-5-7-15-33(31)38(34-16-8-6-14-32(34)37)24-42-20-19-40(26-42)22-36(28)30-12-4-3-11-29(30)35/h1-20H,21-26H2
InChIKeyMCLRUFCSUFPRGX-UHFFFAOYSA-N
XLogP8.11
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-[8-[(dimethylamino)methyl]naphthalen-2-yl]naphthalen-1-yl]-N,N-dimethylmethanamine
CID 10339047
N,N'-bis[3-[bis(naphthalen-2-ylmethyl)amino]propyl]butane-1,4-diamine
CID 44412452
N,N-dimethyl-1-[3-[5-(3-phenylphenyl)naphthalen-2-yl]phenyl]methanamine
CID 70653144
Trimethyl-[[3-[5-(3-phenylphenyl)naphthalen-2-yl]phenyl]methyl]azanium iodide
CID 71579893
N,N-dimethyl-1-pyren-1-ylmethanamine
CID 2308805
dizinc 1-[10-[[bis(1,2-dihydropyridin-6-ylmethyl)amino]methyl]-9-anthryl]-N,N-bis(1,2-dihydropyridin-6-ylmethyl)methanamine
CID 16073085
dizinc 1-[8-[[bis(1,2-dihydropyridin-6-ylmethyl)amino]methyl]-1-anthryl]-N,N-bis(1,2-dihydropyridin-6-ylmethyl)methanamine
CID 16073087
1,7-Bis(anthracen-9-ylmethyl)-4,10-bis[(3,5-difluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102429157
CID 135047170
CID 135047170
1-naphthalen-1-yl-N,N-bis(naphthalen-1-ylmethyl)methanamine
CID 3765538
Trimethyl-[[3-[5-(3-phenylphenyl)naphthalen-2-yl]phenyl]methyl]azanium
CID 71579894
N-[[3-butyl-2-(3-fluorophenyl)-1,2-dihydroimidazol-4-yl]methyl]-N-(naphthalen-2-ylmethyl)-1-phenylmethanamine
CID 142148545

Frequently Asked Questions

What is the IUPAC name of 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene?
The IUPAC name of 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene (CID 134941603) is 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene.
What is the SMILES notation for 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene?
The canonical SMILES for 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene is C1=CN2Cc3c4ccccc4c(c4ccccc34)CN3C=CN(Cc4c5ccccc5c(c5ccccc45)CN1C2)C3.
What is the InChIKey of 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene?
The InChIKey is MCLRUFCSUFPRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4/c1-2-10-28-27(9-1)35-21-39-17-18-41(25-39)23-37-31-13-5-7-15-33(31)38(34-16-8-6-14-32(34)37)24-42-20-19-40(26-42)22-36(28)30-12-4-3-11-29(30)35/h1-20H,21-26H2.
What are the key properties of 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene?
3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene has a molecular weight of 544.70 g/mol, XLogP of 8.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,17,20-tetrazanonacyclo[20.6.6.68,15.13,6.117,20.09,14.023,28.029,34.036,41]dotetraconta-1(29),4,8,10,12,14,18,22(34),23,25,27,30,32,36,38,40-hexadecaene is sourced from PubChem (CID 134941603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).