3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene

C30H27BrN2O — CID 176843740

IUPAC3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
SMILESCC(C)(C)c1ccnc(-n2c3cccc4c3c3c(cc(Oc5cccc(Br)c5)cc32)C4(C)C)c1
InChIInChI=1S/C30H27BrN2O/c1-29(2,3)18-12-13-32-26(14-18)33-24-11-7-10-22-27(24)28-23(30(22,4)5)16-21(17-25(28)33)34-20-9-6-8-19(31)15-20/h6-17H,1-5H3
InChIKeyCMHJSPGJHRHUMA-UHFFFAOYSA-N
MW511.46 g/mol
LogP8.67
Rot. Bonds3

About 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene

3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene (PubChem CID 176843740) has the molecular formula C30H27BrN2O and a molecular weight of 511.46 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene.

Molecular Properties

Compound Name3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
PubChem CID176843740
Molecular FormulaC30H27BrN2O
Molecular Weight511.46 g/mol
Exact Mass510.13
IUPAC Name3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene
SMILESCC(C)(C)c1ccnc(-n2c3cccc4c3c3c(cc(Oc5cccc(Br)c5)cc32)C4(C)C)c1
InChIInChI=1S/C30H27BrN2O/c1-29(2,3)18-12-13-32-26(14-18)33-24-11-7-10-22-27(24)28-23(30(22,4)5)16-21(17-25(28)33)34-20-9-6-8-19(31)15-20/h6-17H,1-5H3
InChIKeyCMHJSPGJHRHUMA-UHFFFAOYSA-N
XLogP8.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene 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-N-[3-[[6-(4-tert-butyl-2-pyridinyl)-14,14-diphenyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaen-3-yl]oxy]phenyl]-2-N-(2,6-diphenylphenyl)-2-N-methylbenzene-1,2-diamine
CID 176843949
11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169294245
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;1-(3-bromophenyl)benzimidazole;9-(4-tert-butyl-2-pyridinyl)carbazol-2-ol;methane
CID 160810731
9-(4-tert-butyl-2-pyridinyl)-4-(4,4-dimethylcyclohexyl)-2-[3-(4-phenyl-2,3-dihydropyrazin-1-yl)phenoxy]carbazole
CID 172526067
2-N-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-1-N-[3-[6-(4-tert-butyl-2-pyridinyl)spiro[6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene-14,9'-thioxanthene]-3-yl]oxyphenyl]-2-N-methylbenzene-1,2-diamine
CID 176843825
4-(4-tert-butyl-2-methylphenyl)-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]carbazole
CID 162771187
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
5-tert-butyl-2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155652553
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]carbazole-4-carbonitrile
CID 155635818
9-(4-tert-butyl-2-pyridinyl)-5-(2-phenylpropan-2-yl)-2-[3-[3-[3-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 158114989
5,17-ditert-butyl-11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-22,22-dimethyl-8,14-dioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169294309

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?
The IUPAC name of 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene (CID 176843740) is 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene.
What is the SMILES notation for 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?
The canonical SMILES for 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene is CC(C)(C)c1ccnc(-n2c3cccc4c3c3c(cc(Oc5cccc(Br)c5)cc32)C4(C)C)c1.
What is the InChIKey of 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?
The InChIKey is CMHJSPGJHRHUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O/c1-29(2,3)18-12-13-32-26(14-18)33-24-11-7-10-22-27(24)28-23(30(22,4)5)16-21(17-25(28)33)34-20-9-6-8-19(31)15-20/h6-17H,1-5H3.
What are the key properties of 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene?
3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene has a molecular weight of 511.46 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-6-(4-tert-butyl-2-pyridinyl)-14,14-dimethyl-6-azatetracyclo[9.2.1.05,13.07,12]tetradeca-1(13),2,4,7,9,11-hexaene is sourced from PubChem (CID 176843740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).