1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]

C57H67N4O+ — CID 177273051

IUPAC1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
SMILESCN1CN2c3cc(Oc4cccc(-[n+]5cc(C(C)(C)C)ccn5)c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13
InChIInChI=1S/C57H67N4O/c1-52(2,3)35-25-26-58-61(33-35)38-19-17-20-39(31-38)62-40-23-24-43-48(32-40)60-34-59(16)47-22-18-21-44(51(47)60)57(43)49-41(27-36(53(4,5)6)29-45(49)55(10,11)12)42-28-37(54(7,8)9)30-46(50(42)57)56(13,14)15/h17-33H,34H2,1-16H3/q+1
InChIKeyBAWVUGYNVTYRIO-UHFFFAOYSA-N
MW824.19 g/mol
LogP13.86
Rot. Bonds3

About 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]

1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] (PubChem CID 177273051) has the molecular formula C57H67N4O+ and a molecular weight of 824.19 g/mol. Its IUPAC name is 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene].

Molecular Properties

Compound Name1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
PubChem CID177273051
Molecular FormulaC57H67N4O+
Molecular Weight824.19 g/mol
Exact Mass823.53
IUPAC Name1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
SMILESCN1CN2c3cc(Oc4cccc(-[n+]5cc(C(C)(C)C)ccn5)c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13
InChIInChI=1S/C57H67N4O/c1-52(2,3)35-25-26-58-61(33-35)38-19-17-20-39(31-38)62-40-23-24-43-48(32-40)60-34-59(16)47-22-18-21-44(51(47)60)57(43)49-41(27-36(53(4,5)6)29-45(49)55(10,11)12)42-28-37(54(7,8)9)30-46(50(42)57)56(13,14)15/h17-33H,34H2,1-16H3/q+1
InChIKeyBAWVUGYNVTYRIO-UHFFFAOYSA-N
XLogP13.86
TPSA32.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.19
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] 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',3',6',8'-tetratert-butyl-14-methyl-4-(3-pyrazol-1-ylphenoxy)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165374916
CID 165375208
CID 165375208
9-pyridin-2-yl-7-(1',3',6',8'-tetratert-butyl-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]-4-yl)oxycarbazole-3-carbonitrile
CID 165375156
1',3',6',8'-tetratert-butyl-14-methyl-4-[9-(4-methyl-5-pyridin-3-yl-2-pyridinyl)carbazol-2-yl]oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165374908
1',3',6',8'-tetratert-butyl-4-[6-(9H-fluoren-9-yl)-9-pyridin-2-ylcarbazol-2-yl]oxy-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 177273039
1',3',6',8'-tetratert-butyl-14-(4-methylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165375181
1',3',6',8'-tetratert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14-(3,4,5-trimethyl-2,6-dipyridin-4-ylphenyl)spiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]
CID 165374914
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
14-methyl-1',8'-diphenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxyspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-thioxanthene]
CID 165374791
CID 165374983
CID 165374983
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
CID 165375085
CID 165375085

Frequently Asked Questions

What is the IUPAC name of 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The IUPAC name of 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] (CID 177273051) is 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene].
What is the SMILES notation for 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The canonical SMILES for 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] is CN1CN2c3cc(Oc4cccc(-[n+]5cc(C(C)(C)C)ccn5)c4)ccc3C3(c4cccc1c42)c1c(cc(C(C)(C)C)cc1C(C)(C)C)-c1cc(C(C)(C)C)cc(C(C)(C)C)c13.
What is the InChIKey of 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
The InChIKey is BAWVUGYNVTYRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N4O/c1-52(2,3)35-25-26-58-61(33-35)38-19-17-20-39(31-38)62-40-23-24-43-48(32-40)60-34-59(16)47-22-18-21-44(51(47)60)57(43)49-41(27-36(53(4,5)6)29-45(49)55(10,11)12)42-28-37(54(7,8)9)30-46(50(42)57)56(13,14)15/h17-33H,34H2,1-16H3/q+1.
What are the key properties of 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene]?
1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] has a molecular weight of 824.19 g/mol, XLogP of 13.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',6',8'-tetratert-butyl-4-[3-(5-tert-butylpyridazin-1-ium-1-yl)phenoxy]-14-methylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene-8,9'-fluorene] is sourced from PubChem (CID 177273051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).