22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C190H113N13S4 — CID 158002683

About 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 158002683) has the molecular formula C190H113N13S4 and a molecular weight of 2706.35 g/mol. Its IUPAC name is 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• PubChem CID: 158002683
• Molecular Formula: C190H113N13S4
• Molecular Weight: 2706.35 g/mol
• Exact Mass: 2703.81
• IUPAC Name: 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4ccc5ccccc5c34)cc21.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4ccc5ccccc5c34)c2)cc1.c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4ccc4ccccc45)cc3)cccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6sc7ccccc7c6c5cc43)nc3c2ccc2ccccc23)c1
• InChI: InChI=1S/C52H31N3S.C50H29N3S.C49H31N3S.C39H22N4S/c1-3-13-32(14-4-1)36-27-37(33-15-5-2-6-16-33)29-38(28-36)51-50-39-18-8-7-17-34(39)23-25-44(50)53-52(54-51)55-45-21-11-9-19-40(45)43-30-35-24-26-48-49(42(35)31-46(43)55)41-20-10-12-22-47(41)56-48;1-3-13-35-30(10-1)12-9-17-36(35)32-20-22-33(23-21-32)48-40-26-24-31-11-2-4-14-37(31)49(40)52-50(51-48)53-43-18-7-5-15-38(43)42-28-34-25-27-46-47(41(34)29-44(42)53)39-16-6-8-19-45(39)54-46;1-49(2)38-16-8-5-13-32(38)33-22-19-30(26-39(33)49)47-46-31-12-4-3-11-28(31)20-23-40(46)50-48(51-47)52-41-17-9-6-14-34(41)37-25-29-21-24-44-45(36(29)27-42(37)52)35-15-7-10-18-43(35)53-44;1-2-10-26-23(8-1)15-17-29-37(25-9-7-19-40-22-25)41-39(42-38(26)29)43-32-13-5-3-11-27(32)31-20-24-16-18-35-36(30(24)21-33(31)43)28-12-4-6-14-34(28)44-35/h1-31H;1-29H;3-27H,1-2H3;1-22H
• InChIKey: FDXPEWHCUYWKIZ-UHFFFAOYSA-N
• XLogP: 52.13
• TPSA: 135.73 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2706.35
LogP ≤ 5	52.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 158002683) is 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4ccc5ccccc5c34)cc21.c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-n4c5ccccc5c5cc6ccc7sc8ccccc8c7c6cc54)nc4ccc5ccccc5c34)c2)cc1.c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6cc7ccc8sc9ccccc9c8c7cc65)nc5c4ccc4ccccc45)cc3)cccc2c1.c1cncc(-c2nc(-n3c4ccccc4c4cc5ccc6sc7ccccc7c6c5cc43)nc3c2ccc2ccccc23)c1.

What is the InChIKey of 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

The InChIKey is FDXPEWHCUYWKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S.C50H29N3S.C49H31N3S.C39H22N4S/c1-3-13-32(14-4-1)36-27-37(33-15-5-2-6-16-33)29-38(28-36)51-50-39-18-8-7-17-34(39)23-25-44(50)53-52(54-51)55-45-21-11-9-19-40(45)43-30-35-24-26-48-49(42(35)31-46(43)55)41-20-10-12-22-47(41)56-48;1-3-13-35-30(10-1)12-9-17-36(35)32-20-22-33(23-21-32)48-40-26-24-31-11-2-4-14-37(31)49(40)52-50(51-48)53-43-18-7-5-15-38(43)42-28-34-25-27-46-47(41(34)29-44(42)53)39-16-6-8-19-45(39)54-46;1-49(2)38-16-8-5-13-32(38)33-22-19-30(26-39(33)49)47-46-31-12-4-3-11-28(31)20-23-40(46)50-48(51-47)52-41-17-9-6-14-34(41)37-25-29-21-24-44-45(36(29)27-42(37)52)35-15-7-10-18-43(35)53-44;1-2-10-26-23(8-1)15-17-29-37(25-9-7-19-40-22-25)41-39(42-38(26)29)43-32-13-5-3-11-27(32)31-20-24-16-18-35-36(30(24)21-33(31)43)28-12-4-6-14-34(28)44-35/h1-31H;1-29H;3-27H,1-2H3;1-22H.

What are the key properties of 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?

22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 2706.35 g/mol, XLogP of 52.13, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[1-(9,9-dimethylfluoren-2-yl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[1-(3,5-diphenylphenyl)benzo[f]quinazolin-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-[4-(4-naphthalen-1-ylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;22-(4-pyridin-3-ylbenzo[h]quinazolin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 158002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).