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]

C52H58N4O — CID 165374916

IUPAC1',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]
SMILESCN1CN2c3cc(Oc4cccc(-n5cccn5)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/C52H58N4O/c1-48(2,3)32-25-37-38-26-33(49(4,5)6)28-42(51(10,11)12)46(38)52(45(37)41(27-32)50(7,8)9)39-22-21-36(57-35-18-14-17-34(29-35)56-24-16-23-53-56)30-44(39)55-31-54(13)43-20-15-19-40(52)47(43)55/h14-30H,31H2,1-13H3
InChIKeyFFNWECCVUKJFST-UHFFFAOYSA-N
MW755.06 g/mol
LogP13.08
Rot. Bonds3

About 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]

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] (PubChem CID 165374916) has the molecular formula C52H58N4O and a molecular weight of 755.06 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1',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]
PubChem CID165374916
Molecular FormulaC52H58N4O
Molecular Weight755.06 g/mol
Exact Mass754.46
IUPAC Name1',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]
SMILESCN1CN2c3cc(Oc4cccc(-n5cccn5)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/C52H58N4O/c1-48(2,3)32-25-37-38-26-33(49(4,5)6)28-42(51(10,11)12)46(38)52(45(37)41(27-32)50(7,8)9)39-22-21-36(57-35-18-14-17-34(29-35)56-24-16-23-53-56)30-44(39)55-31-54(13)43-20-15-19-40(52)47(43)55/h14-30H,31H2,1-13H3
InChIKeyFFNWECCVUKJFST-UHFFFAOYSA-N
XLogP13.08
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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] with MolForge

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Related Compounds

CID 165375208
CID 165375208
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
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-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
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
8,8,14-trimethyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9(16),10,12-hexaene
CID 155616528
CID 165374747
CID 165374747
CID 165374983
CID 165374983
CID 165375085
CID 165375085
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CN1CN2c3cc(Oc4cccc(-n5cccn5)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-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]?
The InChIKey is FFNWECCVUKJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N4O/c1-48(2,3)32-25-37-38-26-33(49(4,5)6)28-42(51(10,11)12)46(38)52(45(37)41(27-32)50(7,8)9)39-22-21-36(57-35-18-14-17-34(29-35)56-24-16-23-53-56)30-44(39)55-31-54(13)43-20-15-19-40(52)47(43)55/h14-30H,31H2,1-13H3.
What are the key properties of 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]?
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] has a molecular weight of 755.06 g/mol, XLogP of 13.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 165374916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).