4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

C195H109N9O3S — CID 157171251

About 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene

4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 157171251) has the molecular formula C195H109N9O3S and a molecular weight of 2658.14 g/mol. Its IUPAC name is 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

• Compound Name: 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• PubChem CID: 157171251
• Molecular Formula: C195H109N9O3S
• Molecular Weight: 2658.14 g/mol
• Exact Mass: 2655.84
• IUPAC Name: 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)nc4c5ccccc5c5ccccc5c34)cc2)cc1.c1ccc(-c2nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc3ccc4ccccc4c23)cc1.c1ccc2c(-c3nc(-c4ccc5c(c4)sc4cc6c7ccccc7c7ccccc7c6cc45)nc4c3ccc3ccccc34)c3ccccc3cc2c1.c1ccc2c(c1)ccc1nc(-c3cc4c(cn3)oc3cc5c6ccccc6c6ccccc6c5cc34)nc(-c3ccc4ccc5cccc6ccc3c4c56)c12
• InChI: InChI=1S/C52H30N2O.C51H27N3O.C50H28N2S.C42H24N2O/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)50-49-41-20-10-8-16-37(41)38-17-9-11-21-42(38)51(49)54-52(53-50)34-26-27-47-45(28-34)46-29-43-39-18-6-4-14-35(39)36-15-5-7-19-40(36)44(43)30-48(46)55-47;1-2-11-32-28(8-1)20-23-43-49(32)50(38-22-19-31-17-16-29-9-7-10-30-18-21-37(38)48(31)47(29)30)54-51(53-43)44-25-42-41-24-39-35-14-5-3-12-33(35)34-13-4-6-15-36(34)40(39)26-45(41)55-46(42)27-52-44;1-6-16-35-29(11-1)21-24-41-48(35)51-50(52-49(41)47-33-14-4-2-12-30(33)25-31-13-3-5-15-34(31)47)32-22-23-40-44-27-42-38-19-9-7-17-36(38)37-18-8-10-20-39(37)43(42)28-46(44)53-45(40)26-32;1-2-11-26(12-3-1)41-40-28-13-5-4-10-25(28)18-20-37(40)43-42(44-41)27-19-21-38-35(22-27)36-23-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)34(33)24-39(36)45-38/h1-30H;1-27H;1-28H;1-24H
• InChIKey: ANMKBLMJUAIKMV-UHFFFAOYSA-N
• XLogP: 53.79
• TPSA: 155.43 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2658.14
LogP ≤ 5	53.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The IUPAC name of 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene (CID 157171251) is 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene.

What is the SMILES notation for 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The canonical SMILES for 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is c1ccc(-c2ccc(-c3nc(-c4ccc5oc6cc7c8ccccc8c8ccccc8c7cc6c5c4)nc4c5ccccc5c5ccccc5c34)cc2)cc1.c1ccc(-c2nc(-c3ccc4oc5cc6c7ccccc7c7ccccc7c6cc5c4c3)nc3ccc4ccccc4c23)cc1.c1ccc2c(-c3nc(-c4ccc5c(c4)sc4cc6c7ccccc7c7ccccc7c6cc45)nc4c3ccc3ccccc34)c3ccccc3cc2c1.c1ccc2c(c1)ccc1nc(-c3cc4c(cn3)oc3cc5c6ccccc6c6ccccc6c5cc34)nc(-c3ccc4ccc5cccc6ccc3c4c56)c12.

What is the InChIKey of 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

The InChIKey is ANMKBLMJUAIKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O.C51H27N3O.C50H28N2S.C42H24N2O/c1-2-12-31(13-3-1)32-22-24-33(25-23-32)50-49-41-20-10-8-16-37(41)38-17-9-11-21-42(38)51(49)54-52(53-50)34-26-27-47-45(28-34)46-29-43-39-18-6-4-14-35(39)36-15-5-7-19-40(36)44(43)30-48(46)55-47;1-2-11-32-28(8-1)20-23-43-49(32)50(38-22-19-31-17-16-29-9-7-10-30-18-21-37(38)48(31)47(29)30)54-51(53-43)44-25-42-41-24-39-35-14-5-3-12-33(35)34-13-4-6-15-36(34)40(39)26-45(41)55-46(42)27-52-44;1-6-16-35-29(11-1)21-24-41-48(35)51-50(52-49(41)47-33-14-4-2-12-30(33)25-31-13-3-5-15-34(31)47)32-22-23-40-44-27-42-38-19-9-7-17-36(38)37-18-8-10-20-39(37)43(42)28-46(44)53-45(40)26-32;1-2-11-26(12-3-1)41-40-28-13-5-4-10-25(28)18-20-37(40)43-42(44-41)27-19-21-38-35(22-27)36-23-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)34(33)24-39(36)45-38/h1-30H;1-27H;1-28H;1-24H.

What are the key properties of 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene?

4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 2658.14 g/mol, XLogP of 53.79, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anthracen-9-yl-2-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)benzo[h]quinazoline;3-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-1-phenylbenzo[f]quinazoline;2-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-4-(4-phenylphenyl)phenanthro[9,10-d]pyrimidine;19-(1-pyren-1-ylbenzo[f]quinazolin-3-yl)-23-oxa-20-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 157171251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).