2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline

C78H42N6 — CID 137458674

About 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline

2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 137458674) has the molecular formula C78H42N6 and a molecular weight of 1063.24 g/mol. Its IUPAC name is 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline
• PubChem CID: 137458674
• Molecular Formula: C78H42N6
• Molecular Weight: 1063.24 g/mol
• Exact Mass: 1062.35
• IUPAC Name: 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccnc(-c4ccc5c6c(cccc46)-c4c-5c5cccc(-c6ccc7ccc(-c8ccnc(-c9ccc%10c%11c(cccc9%11)-c9c-%10c%10ccccc%10c%10ccccc9%10)c8)cc7n6)c5c5ccccc45)n3)nc12
• InChI: InChI=1S/C78H42N6/c1-3-14-51-48(12-1)49-13-2-4-15-52(49)73-62-32-30-50(53-18-7-21-60(70(53)62)72(51)73)68-42-47(36-39-79-68)46-27-24-43-28-34-64(82-67(43)41-46)58-20-9-23-59-69(58)54-16-5-6-17-55(54)74-61-22-8-19-56-57(31-33-63(71(56)61)75(59)74)78-81-40-37-66(84-78)65-35-29-45-26-25-44-11-10-38-80-76(44)77(45)83-65/h1-42H
• InChIKey: AOYXUPQCXLCRTD-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.24
LogP ≤ 5	20.07
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-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline?

The IUPAC name of 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline (CID 137458674) is 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccnc(-c4ccc5c6c(cccc46)-c4c-5c5cccc(-c6ccc7ccc(-c8ccnc(-c9ccc%10c%11c(cccc9%11)-c9c-%10c%10ccccc%10c%10ccccc9%10)c8)cc7n6)c5c5ccccc45)n3)nc12.

What is the InChIKey of 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline?

The InChIKey is AOYXUPQCXLCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N6/c1-3-14-51-48(12-1)49-13-2-4-15-52(49)73-62-32-30-50(53-18-7-21-60(70(53)62)72(51)73)68-42-47(36-39-79-68)46-27-24-43-28-34-64(82-67(43)41-46)58-20-9-23-59-69(58)54-16-5-6-17-55(54)74-61-22-8-19-56-57(31-33-63(71(56)61)75(59)74)78-81-40-37-66(84-78)65-35-29-45-26-25-44-11-10-38-80-76(44)77(45)83-65/h1-42H.

What are the key properties of 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline?

2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 1063.24 g/mol, XLogP of 20.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10-[7-[2-(19-hexacyclo[14.7.1.02,15.03,8.09,14.020,24]tetracosa-1(23),2(15),3,5,7,9,11,13,16(24),17,19,21-dodecaenyl)-4-pyridinyl]quinolin-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]pyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 137458674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).