5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C38H37N5+2 — CID 165384568

IUPAC5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESC[n+]1ccn(-c2cccc(C3(C)c4cc(-n5cc[n+](C)c5)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)c1
InChIInChI=1S/C38H37N5/c1-37(2,3)26-13-15-34-31(22-26)30-11-8-12-32-36(30)43(34)35-16-14-29(42-20-18-40(6)25-42)23-33(35)38(32,4)27-9-7-10-28(21-27)41-19-17-39(5)24-41/h7-25H,1-6H3/q+2
InChIKeyFOSXVPDUVKPDLZ-UHFFFAOYSA-N
MW563.75 g/mol
LogP6.98
Rot. Bonds3

About 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 165384568) has the molecular formula C38H37N5+2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID165384568
Molecular FormulaC38H37N5+2
Molecular Weight563.75 g/mol
Exact Mass563.30
IUPAC Name5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESC[n+]1ccn(-c2cccc(C3(C)c4cc(-n5cc[n+](C)c5)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)c1
InChIInChI=1S/C38H37N5/c1-37(2,3)26-13-15-34-31(22-26)30-11-8-12-32-36(30)43(34)35-16-14-29(42-20-18-40(6)25-42)23-33(35)38(32,4)27-9-7-10-28(21-27)41-19-17-39(5)24-41/h7-25H,1-6H3/q+2
InChIKeyFOSXVPDUVKPDLZ-UHFFFAOYSA-N
XLogP6.98
TPSA22.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

5-tert-butyl-13-methyl-16-(3,4,5-trimethyl-2H-imidazol-1-yl)-13-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 165384608
5-tert-butyl-13-[3-tert-butyl-5-(3,4,5-trimethyl-2H-imidazol-1-yl)phenyl]-13-methyl-16-(3,4,5-trimethyl-2H-imidazol-1-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 165384543
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
4-tert-butyl-2-[9-[3-(3-methylimidazol-3-ium-1-yl)phenyl]fluoren-9-yl]-6-phenoxypyridine
CID 155113839
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
16-bromo-5,10-ditert-butyl-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 175206043
13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 165384688
3,6-ditert-butyl-9-(3-imidazol-1-ylphenyl)carbazole
CID 175094962
3,6-ditert-butyl-9-[4-[9-[4-[9-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]carbazole
CID 91177168
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
2,7-ditert-butyl-10-[6-(2,7-ditert-butyl-9,9-dimethylacridin-10-yl)-9-phenylcarbazol-3-yl]-9,9-dimethylacridine
CID 58384128
16-[1-(1-adamantyl)carbazol-9-yl]-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 170546537

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 165384568) is 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is C[n+]1ccn(-c2cccc(C3(C)c4cc(-n5cc[n+](C)c5)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)c1.
What is the InChIKey of 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is FOSXVPDUVKPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5/c1-37(2,3)26-13-15-34-31(22-26)30-11-8-12-32-36(30)43(34)35-16-14-29(42-20-18-40(6)25-42)23-33(35)38(32,4)27-9-7-10-28(21-27)41-19-17-39(5)24-41/h7-25H,1-6H3/q+2.
What are the key properties of 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 563.75 g/mol, XLogP of 6.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-13-methyl-16-(3-methylimidazol-3-ium-1-yl)-13-[3-(3-methylimidazol-3-ium-1-yl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 165384568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).