1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium

C39H35N2O+ — CID 171459027

IUPAC1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)OC1C(c3cc(C(C)(C)C)c4ccccc4c3C)=[N+](C)C=CC21
InChIInChI=1S/C39H35N2O/c1-24-26-12-6-7-13-27(26)33(39(2,3)4)23-32(24)37-38-31(20-21-40(37)5)30-19-18-25(22-36(30)42-38)41-34-16-10-8-14-28(34)29-15-9-11-17-35(29)41/h6-23,31,38H,1-5H3/q+1/i8D,9D,10D,11D,14D,15D,16D,17D
InChIKeyIHFJTXOACJRWGK-GWBHXDFLSA-N
MW555.77 g/mol
LogP9.05
Rot. Bonds2

About 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium (PubChem CID 171459027) has the molecular formula C39H35N2O+ and a molecular weight of 555.77 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium.

Molecular Properties

Compound Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
PubChem CID171459027
Molecular FormulaC39H35N2O+
Molecular Weight555.77 g/mol
Exact Mass555.32
IUPAC Name1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)OC1C(c3cc(C(C)(C)C)c4ccccc4c3C)=[N+](C)C=CC21
InChIInChI=1S/C39H35N2O/c1-24-26-12-6-7-13-27(26)33(39(2,3)4)23-32(24)37-38-31(20-21-40(37)5)30-19-18-25(22-36(30)42-38)41-34-16-10-8-14-28(34)29-15-9-11-17-35(29)41/h6-23,31,38H,1-5H3/q+1/i8D,9D,10D,11D,14D,15D,16D,17D
InChIKeyIHFJTXOACJRWGK-GWBHXDFLSA-N
XLogP9.05
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(1,8-dideuteriocarbazol-9-yl)-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171459074
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[2,3-c]pyridin-2-ium
CID 171458845
[9-[1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]carbazol-1-yl]-trimethylgermane
CID 171459239
7-[2-(2,2-dimethylpropyl)carbazol-9-yl]-2-methyl-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171458912
2-methyl-6-[1-(2-methylpropyl)carbazol-9-yl]-1-(2,3,5-trimethylphenyl)-4a,9a-dihydro-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459433
1,2,3,4-tetradeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517488
N-(5-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)-16-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032958
[4-[3-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]phenyl]-triphenylstannane
CID 162500251
1,2,3,4-tetradeuterio-9-[9-[3-(2,4,6-trideuteriophenyl)phenyl]carbazol-3-yl]carbazole
CID 170517583
3-tert-butyl-9-[3-[3-(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)phenyl]phenyl]-1,2,4,5,6,7,8-heptadeuteriocarbazole;2,3,4,5,6,7-hexadeuterio-9-[3-[3-(2,3,4,5,6,7-hexadeuteriocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159033377
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium (CID 171459027) is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium.
What is the SMILES notation for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The canonical SMILES for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)OC1C(c3cc(C(C)(C)C)c4ccccc4c3C)=[N+](C)C=CC21.
What is the InChIKey of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
The InChIKey is IHFJTXOACJRWGK-GWBHXDFLSA-N. The full InChI is InChI=1S/C39H35N2O/c1-24-26-12-6-7-13-27(26)33(39(2,3)4)23-32(24)37-38-31(20-21-40(37)5)30-19-18-25(22-36(30)42-38)41-34-16-10-8-14-28(34)29-15-9-11-17-35(29)41/h6-23,31,38H,1-5H3/q+1/i8D,9D,10D,11D,14D,15D,16D,17D.
What are the key properties of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium?
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium has a molecular weight of 555.77 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methyl-7-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4a,9a-dihydro-[1]benzofuro[2,3-c]pyridin-2-ium is sourced from PubChem (CID 171459027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).