buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

C68H50N4 — CID 144696785

About buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene

buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (PubChem CID 144696785) has the molecular formula C68H50N4 and a molecular weight of 923.18 g/mol. Its IUPAC name is buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• PubChem CID: 144696785
• Molecular Formula: C68H50N4
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.40
• IUPAC Name: buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
• SMILES: C=CC=C.CC.c1ccc(-c2ccc(-n3c4ccccc4c4c5c(c6ccccc6c43)c3ccccc3c3c5c4ccccc4n3-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)cc2)cc1
• InChI: InChI=1S/C62H38N4.C4H6.C2H6/c1-3-17-39(18-4-1)40-31-35-43(36-32-40)65-53-29-15-12-26-50(53)56-58-55(45-21-7-9-23-47(45)60(56)65)46-22-8-10-24-48(46)61-57(58)51-27-13-16-30-54(51)66(61)44-37-33-42(34-38-44)62-63-52-28-14-11-25-49(52)59(64-62)41-19-5-2-6-20-41;1-3-4-2;1-2/h1-38H;3-4H,1-2H2;1-2H3
• InChIKey: ULHJMBRBSSKUFN-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The IUPAC name of buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene (CID 144696785) is buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene.

What is the SMILES notation for buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The canonical SMILES for buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is C=CC=C.CC.c1ccc(-c2ccc(-n3c4ccccc4c4c5c(c6ccccc6c43)c3ccccc3c3c5c4ccccc4n3-c3ccc(-c4nc(-c5ccccc5)c5ccccc5n4)cc3)cc2)cc1.

What is the InChIKey of buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

The InChIKey is ULHJMBRBSSKUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4.C4H6.C2H6/c1-3-17-39(18-4-1)40-31-35-43(36-32-40)65-53-29-15-12-26-50(53)56-58-55(45-21-7-9-23-47(45)60(56)65)46-22-8-10-24-48(46)61-57(58)51-27-13-16-30-54(51)66(61)44-37-33-42(34-38-44)62-63-52-28-14-11-25-49(52)59(64-62)41-19-5-2-6-20-41;1-3-4-2;1-2/h1-38H;3-4H,1-2H2;1-2H3.

What are the key properties of buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene?

buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene has a molecular weight of 923.18 g/mol, XLogP of 18.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;ethane;9-(4-phenylphenyl)-25-[4-(4-phenylquinazolin-2-yl)phenyl]-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene is sourced from PubChem (CID 144696785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).