12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene

C44H45N6O+ — CID 167351829

IUPAC12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene
SMILESC[n+]1cn(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cc3nc4n(c3cc21)CCCC4
InChIInChI=1S/C44H45N6O/c1-43(2,3)28-14-17-36-34(21-28)33-16-15-32(24-37(33)50(36)42-22-29(18-19-45-42)44(4,5)6)51-31-12-10-11-30(23-31)49-27-47(7)39-26-38-35(25-40(39)49)46-41-13-8-9-20-48(38)41/h10-12,14-19,21-27H,8-9,13,20H2,1-7H3/q+1
InChIKeyOAUPTGBHIQZFNR-UHFFFAOYSA-N
MW673.89 g/mol
LogP10.02
Rot. Bonds4

About 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene

12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene (PubChem CID 167351829) has the molecular formula C44H45N6O+ and a molecular weight of 673.89 g/mol. Its IUPAC name is 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene.

Molecular Properties

Compound Name12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene
PubChem CID167351829
Molecular FormulaC44H45N6O+
Molecular Weight673.89 g/mol
Exact Mass673.36
IUPAC Name12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene
SMILESC[n+]1cn(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cc3nc4n(c3cc21)CCCC4
InChIInChI=1S/C44H45N6O/c1-43(2,3)28-14-17-36-34(21-28)33-16-15-32(24-37(33)50(36)42-22-29(18-19-45-42)44(4,5)6)51-31-12-10-11-30(23-31)49-27-47(7)39-26-38-35(25-40(39)49)46-41-13-8-9-20-48(38)41/h10-12,14-19,21-27H,8-9,13,20H2,1-7H3/q+1
InChIKeyOAUPTGBHIQZFNR-UHFFFAOYSA-N
XLogP10.02
TPSA53.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.89
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene with MolForge

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Related Compounds

14-tert-butyl-12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2,8,12,14-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15)-tetraene
CID 167351927
12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-(4-methylphenyl)-2,8,12,14-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15)-tetraene
CID 167351899
14-(4-tert-butylphenyl)-12-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2,8,12,14-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15)-tetraene
CID 167351734
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[[4-(3-methylbenzimidazol-3-ium-1-yl)-2-pyridinyl]oxy]carbazole
CID 168848594
6-tert-butyl-2-[3-[3-(4-tert-butylphenyl)-2H-imidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 159054431
3-tert-butyl-5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289194
14-[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-12-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]-2,8,12,14-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15)-tetraene
CID 167351858
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 155636117
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methyl-5-phenoxyimidazol-3-ium-1-yl)phenoxy]carbazole;platinum(2+)
CID 175822532
6-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006794
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364

Frequently Asked Questions

What is the IUPAC name of 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene?
The IUPAC name of 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene (CID 167351829) is 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene.
What is the SMILES notation for 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene?
The canonical SMILES for 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene is C[n+]1cn(-c2cccc(Oc3ccc4c5cc(C(C)(C)C)ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)c2cc3nc4n(c3cc21)CCCC4.
What is the InChIKey of 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene?
The InChIKey is OAUPTGBHIQZFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45N6O/c1-43(2,3)28-14-17-36-34(21-28)33-16-15-32(24-37(33)50(36)42-22-29(18-19-45-42)44(4,5)6)51-31-12-10-11-30(23-31)49-27-47(7)39-26-38-35(25-40(39)49)46-41-13-8-9-20-48(38)41/h10-12,14-19,21-27H,8-9,13,20H2,1-7H3/q+1.
What are the key properties of 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene?
12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene has a molecular weight of 673.89 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-14-methyl-2,8,12-triaza-14-azoniatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),7,9,11(15),13-pentaene is sourced from PubChem (CID 167351829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).