14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile

C175H103N7S4 — CID 165018010

About 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile

14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile (PubChem CID 165018010) has the molecular formula C175H103N7S4 and a molecular weight of 2432.07 g/mol. Its IUPAC name is 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile
• PubChem CID: 165018010
• Molecular Formula: C175H103N7S4
• Molecular Weight: 2432.07 g/mol
• Exact Mass: 2429.72
• IUPAC Name: 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)c2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)c3)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C64H39NS.C57H33N3S.C54H31N3S2/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)59-45-21-4-6-23-47(45)60(48-24-7-5-22-46(48)59)43-19-16-20-44(39-43)63-51-37-38-55-62(61(51)50-26-9-13-30-56(50)65-63)49-25-8-10-27-52(49)64(55)53-28-11-14-31-57(53)66-58-32-15-12-29-54(58)64;58-34-35-24-31-51-44(32-35)40-14-3-8-21-50(40)60(51)39-27-25-36(26-28-39)37-12-11-13-38(33-37)56-43-29-30-48-55(54(43)42-16-2-7-20-49(42)59-56)41-15-1-4-17-45(41)57(48)46-18-5-9-22-52(46)61-53-23-10-6-19-47(53)57;1-2-15-32(16-3-1)53-56-50(52-51(57-53)37-21-6-11-26-44(37)59-52)34-18-14-17-33(31-34)49-38-29-30-42-48(47(38)36-20-5-10-25-43(36)55-49)35-19-4-7-22-39(35)54(42)40-23-8-12-27-45(40)58-46-28-13-9-24-41(46)54/h1-39H;1-33H;1-31H
• InChIKey: KSPXHRMKSNBZRG-UHFFFAOYSA-N
• XLogP: 46.08
• TPSA: 93.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2432.07
LogP ≤ 5	46.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile?

The IUPAC name of 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile (CID 165018010) is 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4Sc4ccccc43)c3ccccc3-5)c2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6Sc6ccccc65)c5ccccc5-7)c4)c4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5c5c6c(ccc45)C4(c5ccccc5Sc5ccccc54)c4ccccc4-6)c3)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile?

The InChIKey is KSPXHRMKSNBZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H39NS.C57H33N3S.C54H31N3S2/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)59-45-21-4-6-23-47(45)60(48-24-7-5-22-46(48)59)43-19-16-20-44(39-43)63-51-37-38-55-62(61(51)50-26-9-13-30-56(50)65-63)49-25-8-10-27-52(49)64(55)53-28-11-14-31-57(53)66-58-32-15-12-29-54(58)64;58-34-35-24-31-51-44(32-35)40-14-3-8-21-50(40)60(51)39-27-25-36(26-28-39)37-12-11-13-38(33-37)56-43-29-30-48-55(54(43)42-16-2-7-20-49(42)59-56)41-15-1-4-17-45(41)57(48)46-18-5-9-22-52(46)61-53-23-10-6-19-47(53)57;1-2-15-32(16-3-1)53-56-50(52-51(57-53)37-21-6-11-26-44(37)59-52)34-18-14-17-33(31-34)49-38-29-30-42-48(47(38)36-20-5-10-25-43(36)55-49)35-19-4-7-22-39(35)54(42)40-23-8-12-27-45(40)58-46-28-13-9-24-41(46)54/h1-39H;1-33H;1-31H.

What are the key properties of 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile?

14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile has a molecular weight of 2432.07 g/mol, XLogP of 46.08, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];14-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene];9-[4-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-thioxanthene]-14-ylphenyl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 165018010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).