2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline

C74H42N6 — CID 59096375

About 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline

2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline (PubChem CID 59096375) has the molecular formula C74H42N6 and a molecular weight of 1015.19 g/mol. Its IUPAC name is 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline
• PubChem CID: 59096375
• Molecular Formula: C74H42N6
• Molecular Weight: 1015.19 g/mol
• Exact Mass: 1014.35
• IUPAC Name: 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline
• SMILES: c1ccc2c(c1)-c1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C13c4ccccc4-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4C21c1ccccc1-c1ccc(-c2ccc4ccc5cccnc5c4n2)cc13
• InChI: InChI=1S/C74H42N6/c1-4-16-58-52(13-1)56-32-26-50(65-35-29-47-23-20-44-11-8-38-76-68(44)71(47)79-65)41-62(56)74-60-18-6-3-15-54(60)55-31-25-49(64-34-28-46-22-19-43-10-7-37-75-67(43)70(46)78-64)40-61(55)73(58,74)59-17-5-2-14-53(59)57-33-27-51(42-63(57)74)66-36-30-48-24-21-45-12-9-39-77-69(45)72(48)80-66/h1-42H
• InChIKey: RPHCIYBQHSDTAX-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.19
LogP ≤ 5	17.29
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-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline?

The IUPAC name of 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline (CID 59096375) is 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline is c1ccc2c(c1)-c1ccc(-c3ccc4ccc5cccnc5c4n3)cc1C13c4ccccc4-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4C21c1ccccc1-c1ccc(-c2ccc4ccc5cccnc5c4n2)cc13.

What is the InChIKey of 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline?

The InChIKey is RPHCIYBQHSDTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N6/c1-4-16-58-52(13-1)56-32-26-50(65-35-29-47-23-20-44-11-8-38-76-68(44)71(47)79-65)41-62(56)74-60-18-6-3-15-54(60)55-31-25-49(64-34-28-46-22-19-43-10-7-37-75-67(43)70(46)78-64)40-61(55)73(58,74)59-17-5-2-14-53(59)57-33-27-51(42-63(57)74)66-36-30-48-24-21-45-12-9-39-77-69(45)72(48)80-66/h1-42H.

What are the key properties of 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline?

2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline has a molecular weight of 1015.19 g/mol, XLogP of 17.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[17,29-bis(1,10-phenanthrolin-2-yl)-4-nonacyclo[12.12.12.01,14.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2(7),3,5,8,10,12,15(20),16,18,21,23,25,27(32),28,30,33,35,37-octadecaenyl]-1,10-phenanthroline is sourced from PubChem (CID 59096375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).