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

C46H55N5 — CID 165384543

IUPAC5-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
SMILESCC1=C(C)N(c2cc(C(C)(C)C)cc(C3(C)c4cc(N5CN(C)C(C)=C5C)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)CN1C
InChIInChI=1S/C46H55N5/c1-28-30(3)49(26-47(28)12)35-18-20-42-40(25-35)46(11,34-21-33(45(8,9)10)22-36(23-34)50-27-48(13)29(2)31(50)4)39-16-14-15-37-38-24-32(44(5,6)7)17-19-41(38)51(42)43(37)39/h14-25H,26-27H2,1-13H3
InChIKeyPZNYEJNIXNTZMH-UHFFFAOYSA-N
MW677.98 g/mol
LogP10.97
Rot. Bonds3

About 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

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 (PubChem CID 165384543) has the molecular formula C46H55N5 and a molecular weight of 677.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165384543
Molecular FormulaC46H55N5
Molecular Weight677.98 g/mol
Exact Mass677.45
IUPAC Name5-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
SMILESCC1=C(C)N(c2cc(C(C)(C)C)cc(C3(C)c4cc(N5CN(C)C(C)=C5C)ccc4-n4c5ccc(C(C)(C)C)cc5c5cccc3c54)c2)CN1C
InChIInChI=1S/C46H55N5/c1-28-30(3)49(26-47(28)12)35-18-20-42-40(25-35)46(11,34-21-33(45(8,9)10)22-36(23-34)50-27-48(13)29(2)31(50)4)39-16-14-15-37-38-24-32(44(5,6)7)17-19-41(38)51(42)43(37)39/h14-25H,26-27H2,1-13H3
InChIKeyPZNYEJNIXNTZMH-UHFFFAOYSA-N
XLogP10.97
TPSA17.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.98
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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
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
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
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
2-[9-[3-tert-butyl-5-(3,5-dimethyl-2H-benzimidazol-1-yl)phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606627
2,7-bis[3-tert-butyl-5-(3,4,5-trimethyl-2H-imidazol-1-yl)phenoxy]-5,10-dipyridin-2-ylindolo[3,2-b]indole
CID 170672566
CID 165384566
CID 165384566
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
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-[4-[9-[4-[9-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]fluoren-9-yl]phenyl]fluoren-9-yl]phenyl]carbazole
CID 91177168
9-[3-(2,7-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenyl]-2-(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 140715589
2-[9-[3-tert-butyl-5-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenyl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606679

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(C)N(c2cc(C(C)(C)C)cc(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-[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?
The InChIKey is PZNYEJNIXNTZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5/c1-28-30(3)49(26-47(28)12)35-18-20-42-40(25-35)46(11,34-21-33(45(8,9)10)22-36(23-34)50-27-48(13)29(2)31(50)4)39-16-14-15-37-38-24-32(44(5,6)7)17-19-41(38)51(42)43(37)39/h14-25H,26-27H2,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 677.98 g/mol, XLogP of 10.97, 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-[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 is sourced from PubChem (CID 165384543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).