2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

C84H46N6 — CID 137458532

About 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline

2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (PubChem CID 137458532) has the molecular formula C84H46N6 and a molecular weight of 1139.33 g/mol. Its IUPAC name is 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
• PubChem CID: 137458532
• Molecular Formula: C84H46N6
• Molecular Weight: 1139.33 g/mol
• Exact Mass: 1138.38
• IUPAC Name: 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3cc(-c4ccc5c6c(c7ccccc7c5c4)-c4cccc5c(-c7ncnc(-c8ccc9ccc%10cccnc%10c9n8)n7)ccc-6c45)ccc3c2)cc(-c2cnc3ccc(-c4ccc5c6c(cccc46)-c4c-5ccc5ccccc45)cc3c2)c1
• InChI: InChI=1S/C84H46N6/c1-2-13-61-47(9-1)26-30-66-67-33-32-60(63-16-6-18-70(76(61)66)77(63)67)57-29-36-74-58(42-57)43-59(45-86-74)51-11-5-10-50(39-51)52-22-23-54-41-55(25-24-53(54)40-52)56-27-31-68-73(44-56)62-14-3-4-15-64(62)79-71-19-7-17-65-69(34-35-72(78(65)71)80(68)79)83-87-46-88-84(90-83)75-37-28-49-21-20-48-12-8-38-85-81(48)82(49)89-75/h1-46H
• InChIKey: NCQOOCXBZBTOMN-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.33
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline (CID 137458532) is 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is c1cc(-c2ccc3cc(-c4ccc5c6c(c7ccccc7c5c4)-c4cccc5c(-c7ncnc(-c8ccc9ccc%10cccnc%10c9n8)n7)ccc-6c45)ccc3c2)cc(-c2cnc3ccc(-c4ccc5c6c(cccc46)-c4c-5ccc5ccccc45)cc3c2)c1.

What is the InChIKey of 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?

The InChIKey is NCQOOCXBZBTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H46N6/c1-2-13-61-47(9-1)26-30-66-67-33-32-60(63-16-6-18-70(76(61)66)77(63)67)57-29-36-74-58(42-57)43-59(45-86-74)51-11-5-10-50(39-51)52-22-23-54-41-55(25-24-53(54)40-52)56-27-31-68-73(44-56)62-14-3-4-15-64(62)79-71-19-7-17-65-69(34-35-72(78(65)71)80(68)79)83-87-46-88-84(90-83)75-37-28-49-21-20-48-12-8-38-85-81(48)82(49)89-75/h1-46H.

What are the key properties of 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline?

2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline has a molecular weight of 1139.33 g/mol, XLogP of 21.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-[6-[3-[6-(15-pentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaenyl)quinolin-3-yl]phenyl]naphthalen-2-yl]-19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9(14),10,12,16(24),17,19,21-dodecaenyl]-1,3,5-triazin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 137458532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).