17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

C43H34N2O — CID 164838263

IUPAC17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
SMILESCC(C)(C)Cc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1
InChIInChI=1S/C43H34N2O/c1-43(2,3)25-28-21-22-40(44-26-28)29-11-8-13-31(23-29)46-32-14-9-12-30(24-32)42-38-20-10-19-37-35-17-6-4-15-33(35)34-16-5-7-18-36(34)39(27-45-42)41(37)38/h4-24,26-27H,25H2,1-3H3
InChIKeyKCANZGICPRPUGX-UHFFFAOYSA-N
MW594.76 g/mol
LogP11.66
Rot. Bonds5

About 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene (PubChem CID 164838263) has the molecular formula C43H34N2O and a molecular weight of 594.76 g/mol. Its IUPAC name is 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

Compound Name17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
PubChem CID164838263
Molecular FormulaC43H34N2O
Molecular Weight594.76 g/mol
Exact Mass594.27
IUPAC Name17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
SMILESCC(C)(C)Cc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1
InChIInChI=1S/C43H34N2O/c1-43(2,3)25-28-21-22-40(44-26-28)29-11-8-13-31(23-29)46-32-14-9-12-30(24-32)42-38-20-10-19-37-35-17-6-4-15-33(35)34-16-5-7-18-36(34)39(27-45-42)41(37)38/h4-24,26-27H,25H2,1-3H3
InChIKeyKCANZGICPRPUGX-UHFFFAOYSA-N
XLogP11.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene with MolForge

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Related Compounds

17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
CID 164838226
4-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325724
4-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325714
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 24729919
4-[3-(6-dibenzothiophen-2-yl-9-phenylcarbazol-3-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325705
N-methyl-1-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 175646893
7,29-bis(3-ethoxyphenyl)dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.035,40.041,45.023,46]hexatetraconta-1(44),2,4(30),5,7,9,11,13,15,17,19(46),20,22,24,26,28,31,33,35,37,39,41(45),42-tricosaene
CID 163810228
4-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-7-(2,2-dimethylpropyl)-1-methyl-[1]benzothiolo[2,3-d]pyridazine
CID 164777238
4-[3-(3-naphtho[2,1-b][1]benzofuran-10-ylcarbazol-9-yl)phenyl]-3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaene
CID 130325707
3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621569
2-(3-ethoxyphenyl)-5-(methylsulfonylmethyl)pyridine
CID 74241458

Frequently Asked Questions

What is the IUPAC name of 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The IUPAC name of 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene (CID 164838263) is 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene.
What is the SMILES notation for 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The canonical SMILES for 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene is CC(C)(C)Cc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1.
What is the InChIKey of 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The InChIKey is KCANZGICPRPUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2O/c1-43(2,3)25-28-21-22-40(44-26-28)29-11-8-13-31(23-29)46-32-14-9-12-30(24-32)42-38-20-10-19-37-35-17-6-4-15-33(35)34-16-5-7-18-36(34)39(27-45-42)41(37)38/h4-24,26-27H,25H2,1-3H3.
What are the key properties of 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 594.76 g/mol, XLogP of 11.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[3-[5-(2,2-dimethylpropyl)-2-pyridinyl]phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 164838263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).