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

C42H47N5 — CID 165384608

IUPAC5-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
SMILESCC1=C(C)N(c2cccc(C3(C)c4cc(N5CN(C)C(C)=C5C)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)CN1C
InChIInChI=1S/C42H47N5/c1-26-28(3)45(24-43(26)9)32-14-11-13-31(21-32)42(8)36-16-12-15-34-35-22-30(41(5,6)7)17-19-38(35)47(40(34)36)39-20-18-33(23-37(39)42)46-25-44(10)27(2)29(46)4/h11-23H,24-25H2,1-10H3
InChIKeyJRFXGYOJOORMQC-UHFFFAOYSA-N
MW621.87 g/mol
LogP9.67
Rot. Bonds3

About 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

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 (PubChem CID 165384608) has the molecular formula C42H47N5 and a molecular weight of 621.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165384608
Molecular FormulaC42H47N5
Molecular Weight621.87 g/mol
Exact Mass621.38
IUPAC Name5-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
SMILESCC1=C(C)N(c2cccc(C3(C)c4cc(N5CN(C)C(C)=C5C)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)CN1C
InChIInChI=1S/C42H47N5/c1-26-28(3)45(24-43(26)9)32-14-11-13-31(21-32)42(8)36-16-12-15-34-35-22-30(41(5,6)7)17-19-38(35)47(40(34)36)39-20-18-33(23-37(39)42)46-25-44(10)27(2)29(46)4/h11-23H,24-25H2,1-10H3
InChIKeyJRFXGYOJOORMQC-UHFFFAOYSA-N
XLogP9.67
TPSA17.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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
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
9-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 140715589
9-[4-tert-butyl-6-[9-[3-(3-methyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]carbazole
CID 155614495
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
1-methyl-3-[3-[3-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-benzimidazole
CID 140729745
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)N(c2cccc(C3(C)c4cc(N5CN(C)C(C)=C5C)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)CN1C.
What is the InChIKey of 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?
The InChIKey is JRFXGYOJOORMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5/c1-26-28(3)45(24-43(26)9)32-14-11-13-31(21-32)42(8)36-16-12-15-34-35-22-30(41(5,6)7)17-19-38(35)47(40(34)36)39-20-18-33(23-37(39)42)46-25-44(10)27(2)29(46)4/h11-23H,24-25H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 621.87 g/mol, XLogP of 9.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165384608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).