10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

C46H53N5 — CID 158714928

IUPAC10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCC(C)c1cccc(C(C)C)c1-n1cc(C(C)(C)C(C)(C)c2nc3c4ccccc4c4cccc5c4n3c2C(C)(C)C5(C)C)nc1-c1ccc[nH]1
InChIInChI=1S/C46H53N5/c1-27(2)29-20-15-21-30(28(3)4)37(29)50-26-36(48-42(50)35-24-17-25-47-35)44(7,8)45(9,10)39-40-46(11,12)43(5,6)34-23-16-22-32-31-18-13-14-19-33(31)41(49-39)51(40)38(32)34/h13-28,47H,1-12H3
InChIKeyHCXNQOGSYPRSKF-UHFFFAOYSA-N
MW675.97 g/mol
LogP11.89
Rot. Bonds7

About 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene

10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (PubChem CID 158714928) has the molecular formula C46H53N5 and a molecular weight of 675.97 g/mol. Its IUPAC name is 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.

Molecular Properties

Compound Name10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
PubChem CID158714928
Molecular FormulaC46H53N5
Molecular Weight675.97 g/mol
Exact Mass675.43
IUPAC Name10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
SMILESCC(C)c1cccc(C(C)C)c1-n1cc(C(C)(C)C(C)(C)c2nc3c4ccccc4c4cccc5c4n3c2C(C)(C)C5(C)C)nc1-c1ccc[nH]1
InChIInChI=1S/C46H53N5/c1-27(2)29-20-15-21-30(28(3)4)37(29)50-26-36(48-42(50)35-24-17-25-47-35)44(7,8)45(9,10)39-40-46(11,12)43(5,6)34-23-16-22-32-31-18-13-14-19-33(31)41(49-39)51(40)38(32)34/h13-28,47H,1-12H3
InChIKeyHCXNQOGSYPRSKF-UHFFFAOYSA-N
XLogP11.89
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.97
LogP ≤ 511.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene 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-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)-4-(2,3,3-trimethylbutan-2-yl)imidazole
CID 158714927
12,12,13,13-tetramethyl-10-[2-(2-methylphenyl)propan-2-yl]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 170398465
10,12,12,13,13-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 118933036
2-[1-[2,6-di(propan-2-yl)phenyl]-4-naphthalen-1-ylimidazol-2-yl]-5,5,6,6-tetramethylbenzo[h]quinolin-10-ol
CID 170685833
(19R)-7,11,15,22,22,23,23-heptamethyl-7,19-diphenyl-8,11,15,18,30,31-hexaza-13λ4-iridaoctacyclo[18.10.1.12,6.03,28.08,12.014,18.021,30.024,29]dotriaconta-1(31),2,4,6(32),9,12,13,16,20,24,26,28-dodecaene
CID 154622260
2-methyl-8-[2-[2-phenyl-1-[1-phenyl-3,5-di(propan-2-yl)pyridin-1-ium-4-yl]imidazol-4-yl]propan-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140760469
2-methyl-9-phenyl-12,25-diaza-9-silaheptacyclo[11.10.2.02,9.03,8.010,25.014,19.020,24]pentacosa-1(23),3,5,7,10,12,14,16,18,20(24),21-undecaene
CID 123882658
methane;3-propan-2-yl-1H-pyridin-2-one
CID 159076813
1-[2,6-di(propan-2-yl)phenyl]-2-(9H-fluoren-1-yl)-4-methylimidazole
CID 159190073
9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123182540
1-fluoro-2-propan-2-ylbenzene;3-propan-2-yl-1H-pyridin-2-one
CID 161316571
7-(2,2-dimethylpropyl)-3-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[1,2-f]phenanthridine;ethane;propane
CID 144979771

Frequently Asked Questions

What is the IUPAC name of 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The IUPAC name of 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene (CID 158714928) is 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene.
What is the SMILES notation for 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The canonical SMILES for 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is CC(C)c1cccc(C(C)C)c1-n1cc(C(C)(C)C(C)(C)c2nc3c4ccccc4c4cccc5c4n3c2C(C)(C)C5(C)C)nc1-c1ccc[nH]1.
What is the InChIKey of 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
The InChIKey is HCXNQOGSYPRSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N5/c1-27(2)29-20-15-21-30(28(3)4)37(29)50-26-36(48-42(50)35-24-17-25-47-35)44(7,8)45(9,10)39-40-46(11,12)43(5,6)34-23-16-22-32-31-18-13-14-19-33(31)41(49-39)51(40)38(32)34/h13-28,47H,1-12H3.
What are the key properties of 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene?
10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene has a molecular weight of 675.97 g/mol, XLogP of 11.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[1-[2,6-di(propan-2-yl)phenyl]-2-(1H-pyrrol-2-yl)imidazol-4-yl]-2,3-dimethylbutan-2-yl]-12,12,13,13-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene is sourced from PubChem (CID 158714928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).