2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine

C230H150N6S2 — CID 159204321

About 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine

2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine (PubChem CID 159204321) has the molecular formula C230H150N6S2 and a molecular weight of 3061.91 g/mol. Its IUPAC name is 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
• PubChem CID: 159204321
• Molecular Formula: C230H150N6S2
• Molecular Weight: 3061.91 g/mol
• Exact Mass: 3059.14
• IUPAC Name: 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
• SMILES: CC1(C)c2cc(-c3ccc(-c4ccccn4)nc3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(-c3ccc(-c4ccccn4)nc3)ccc2-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21
• InChI: InChI=1S/C68H41NS.C64H41NS.C53H36N2.C45H32N2/c1-68(2)59-35-40(38-25-27-39(28-26-38)67-69-61-23-9-10-24-62(61)70-67)29-30-45(59)56-36-57-58(37-60(56)68)66(55-34-32-53-44-16-6-4-14-42(44)47-20-12-22-51(55)64(47)53)49-18-8-7-17-48(49)65(57)54-33-31-52-43-15-5-3-13-41(43)46-19-11-21-50(54)63(46)52;1-64(2)57-35-40(38-27-29-39(30-28-38)63-65-59-25-13-14-26-60(59)66-63)31-32-49(57)52-36-55-56(37-58(52)64)62(54-34-42-16-4-6-18-44(42)46-20-8-10-22-48(46)54)51-24-12-11-23-50(51)61(55)53-33-41-15-3-5-17-43(41)45-19-7-9-21-47(45)53;1-53(2)47-29-37(40-23-25-50(55-32-40)49-17-9-10-26-54-49)22-24-41(47)44-30-45-46(31-48(44)53)52(39-21-19-34-12-4-6-14-36(34)28-39)43-16-8-7-15-42(43)51(45)38-20-18-33-11-3-5-13-35(33)27-38;1-45(2)39-25-31(32-21-23-42(47-28-32)41-19-11-12-24-46-41)20-22-33(39)36-26-37-38(27-40(36)45)44(30-15-7-4-8-16-30)35-18-10-9-17-34(35)43(37)29-13-5-3-6-14-29/h3-37H,1-2H3;3-37H,1-2H3;3-32H,1-2H3;3-28H,1-2H3
• InChIKey: KPRIORMNJQLJCN-UHFFFAOYSA-N
• XLogP: 63.19
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3061.91
LogP ≤ 5	63.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?

The IUPAC name of 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine (CID 159204321) is 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine.

What is the SMILES notation for 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?

The canonical SMILES for 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine is CC1(C)c2cc(-c3ccc(-c4ccccn4)nc3)ccc2-c2cc3c(-c4ccc5ccccc5c4)c4ccccc4c(-c4ccc5ccccc5c4)c3cc21.CC1(C)c2cc(-c3ccc(-c4ccccn4)nc3)ccc2-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc21.CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.CC1(C)c2cc(-c3ccc(-c4nc5ccccc5s4)cc3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.

What is the InChIKey of 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?

The InChIKey is KPRIORMNJQLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H41NS.C64H41NS.C53H36N2.C45H32N2/c1-68(2)59-35-40(38-25-27-39(28-26-38)67-69-61-23-9-10-24-62(61)70-67)29-30-45(59)56-36-57-58(37-60(56)68)66(55-34-32-53-44-16-6-4-14-42(44)47-20-12-22-51(55)64(47)53)49-18-8-7-17-48(49)65(57)54-33-31-52-43-15-5-3-13-41(43)46-19-11-21-50(54)63(46)52;1-64(2)57-35-40(38-27-29-39(30-28-38)63-65-59-25-13-14-26-60(59)66-63)31-32-49(57)52-36-55-56(37-58(52)64)62(54-34-42-16-4-6-18-44(42)46-20-8-10-22-48(46)54)51-24-12-11-23-50(51)61(55)53-33-41-15-3-5-17-43(41)45-19-7-9-21-47(45)53;1-53(2)47-29-37(40-23-25-50(55-32-40)49-17-9-10-26-54-49)22-24-41(47)44-30-45-46(31-48(44)53)52(39-21-19-34-12-4-6-14-36(34)28-39)43-16-8-7-15-42(43)51(45)38-20-18-33-11-3-5-13-35(33)27-38;1-45(2)39-25-31(32-21-23-42(47-28-32)41-19-11-12-24-46-41)20-22-33(39)36-26-37-38(27-40(36)45)44(30-15-7-4-8-16-30)35-18-10-9-17-34(35)43(37)29-13-5-3-6-14-29/h3-37H,1-2H3;3-37H,1-2H3;3-32H,1-2H3;3-28H,1-2H3.

What are the key properties of 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine?

2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine has a molecular weight of 3061.91 g/mol, XLogP of 63.19, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[14,21-di(fluoranthen-3-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine;2-[4-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]phenyl]-1,3-benzothiazole;5-(10,10-dimethyl-14,21-diphenyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine is sourced from PubChem (CID 159204321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).