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]

C56H38N4OS — CID 165374791

IUPAC14-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]
SMILESCN1CN2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cccc1-c1ccccc1)Sc1cccc(-c2ccccc2)c13
InChIInChI=1S/C56H38N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,35H2,1H3
InChIKeyFNXNHGIZHMXQIP-UHFFFAOYSA-N
MW815.01 g/mol
LogP14.01
Rot. Bonds5

About 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]

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] (PubChem CID 165374791) has the molecular formula C56H38N4OS and a molecular weight of 815.01 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name14-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]
PubChem CID165374791
Molecular FormulaC56H38N4OS
Molecular Weight815.01 g/mol
Exact Mass814.28
IUPAC Name14-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]
SMILESCN1CN2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cccc1-c1ccccc1)Sc1cccc(-c2ccccc2)c13
InChIInChI=1S/C56H38N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,35H2,1H3
InChIKeyFNXNHGIZHMXQIP-UHFFFAOYSA-N
XLogP14.01
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.01
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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] with MolForge

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Related Compounds

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 165375103
CID 165375103
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
8,8-dimethyl-14-phenyl-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 155616602
8,8,14-trimethyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene
CID 155616594
14-(2,6-diphenylphenyl)-8,8-dimethyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-1,14-diaza-8-germatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16)-hexaene
CID 155616483
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',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
2-[3-[3-methyl-4-(4-methylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylphenyl)-2-pyridinyl]carbazole
CID 163748784
9-pyridin-2-yl-2-[3-(3,5,6-trimethyl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 155606671

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CN1CN2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3C3(c4cccc1c42)c1c(cccc1-c1ccccc1)Sc1cccc(-c2ccccc2)c13.
What is the InChIKey of 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]?
The InChIKey is FNXNHGIZHMXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4OS/c1-58-35-59-49-34-39(61-38-28-30-43-42-19-8-9-23-46(42)60(48(43)33-38)52-27-10-11-32-57-52)29-31-44(49)56(45-22-14-24-47(58)55(45)59)53-40(36-15-4-2-5-16-36)20-12-25-50(53)62-51-26-13-21-41(54(51)56)37-17-6-3-7-18-37/h2-34H,35H2,1H3.
What are the key properties of 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]?
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] has a molecular weight of 815.01 g/mol, XLogP of 14.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 165374791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).