2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole

C185H124N10OS3 — CID 157108960

About 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole

2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole (PubChem CID 157108960) has the molecular formula C185H124N10OS3 and a molecular weight of 2599.30 g/mol. Its IUPAC name is 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole
• PubChem CID: 157108960
• Molecular Formula: C185H124N10OS3
• Molecular Weight: 2599.30 g/mol
• Exact Mass: 2596.91
• IUPAC Name: 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole
• SMILES: CC1(C)c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc2-c2c(-c3nc4ccccc4n3-c3ccccc3)cccc21.CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c3cc21
• InChI: InChI=1S/C56H38N2.C46H31N3S.C43H28N2OS.C40H27N3S/c1-56(2)48-24-14-23-44(55-57-50-25-12-13-26-51(50)58(55)41-19-4-3-5-20-41)54(48)47-33-45-46(34-49(47)56)53(40-30-28-36-16-7-9-18-38(36)32-40)43-22-11-10-21-42(43)52(45)39-29-27-35-15-6-8-17-37(35)31-39;1-46(2)37-14-6-5-11-31(37)34-25-35-36(26-38(34)46)44(30-22-23-40(48-27-30)39-15-9-10-24-47-39)33-13-4-3-12-32(33)43(35)28-18-20-29(21-19-28)45-49-41-16-7-8-17-42(41)50-45;1-43(2)33-14-6-5-11-27(33)30-23-31-32(24-34(30)43)39(25-19-21-26(22-20-25)41-44-35-15-7-9-17-37(35)46-41)28-12-3-4-13-29(28)40(31)42-45-36-16-8-10-18-38(36)47-42;1-40(2)31-14-6-5-11-25(31)28-21-29-30(22-32(28)40)37(24-18-19-34(42-23-24)33-15-9-10-20-41-33)26-12-3-4-13-27(26)38(29)39-43-35-16-7-8-17-36(35)44-39/h3-34H,1-2H3;3-27H,1-2H3;3-24H,1-2H3;3-23H,1-2H3
• InChIKey: AGPWKEJZDHEMMK-UHFFFAOYSA-N
• XLogP: 50.06
• TPSA: 134.08 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2599.30
LogP ≤ 5	50.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole (CID 157108960) is 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole is CC1(C)c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc2-c2c(-c3nc4ccccc4n3-c3ccccc3)cccc21.CC1(C)c2ccccc2-c2cc3c(-c4ccc(-c5nc6ccccc6s5)cc4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5ccccn5)nc4)c3cc21.CC1(C)c2ccccc2-c2cc3c(-c4nc5ccccc5s4)c4ccccc4c(-c4ccc(-c5nc6ccccc6o5)cc4)c3cc21.

What is the InChIKey of 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole?

The InChIKey is AGPWKEJZDHEMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2.C46H31N3S.C43H28N2OS.C40H27N3S/c1-56(2)48-24-14-23-44(55-57-50-25-12-13-26-51(50)58(55)41-19-4-3-5-20-41)54(48)47-33-45-46(34-49(47)56)53(40-30-28-36-16-7-9-18-38(36)32-40)43-22-11-10-21-42(43)52(45)39-29-27-35-15-6-8-17-37(35)31-39;1-46(2)37-14-6-5-11-31(37)34-25-35-36(26-38(34)46)44(30-22-23-40(48-27-30)39-15-9-10-24-47-39)33-13-4-3-12-32(33)43(35)28-18-20-29(21-19-28)45-49-41-16-7-8-17-42(41)50-45;1-43(2)33-14-6-5-11-27(33)30-23-31-32(24-34(30)43)39(25-19-21-26(22-20-25)41-44-35-15-7-9-17-37(35)46-41)28-12-3-4-13-29(28)40(31)42-45-36-16-8-10-18-38(36)47-42;1-40(2)31-14-6-5-11-25(31)28-21-29-30(22-32(28)40)37(24-18-19-34(42-23-24)33-15-9-10-20-41-33)26-12-3-4-13-27(26)38(29)39-43-35-16-7-8-17-36(35)44-39/h3-34H,1-2H3;3-27H,1-2H3;3-24H,1-2H3;3-23H,1-2H3.

What are the key properties of 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole?

2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole has a molecular weight of 2599.30 g/mol, XLogP of 50.06, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[21-(1,3-benzothiazol-2-yl)-10,10-dimethyl-14-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzoxazole;2-(10,10-dimethyl-14,21-dinaphthalen-2-yl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1-phenylbenzimidazole;2-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]-1,3-benzothiazole;2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 157108960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).