5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole

C78H42N10O — CID 135212456

About 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole

5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 135212456) has the molecular formula C78H42N10O and a molecular weight of 1135.26 g/mol. Its IUPAC name is 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole
• PubChem CID: 135212456
• Molecular Formula: C78H42N10O
• Molecular Weight: 1135.26 g/mol
• Exact Mass: 1134.35
• IUPAC Name: 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole
• SMILES: c1ccc2c(c1)-c1cccc3nc(-n4c5ccc(-c6ccc7oc(-c8ccc(-c9nc(-n%10c%11ccccc%11c%11nc%12c%13ccccc%13c%13ccccc%13n%12c%11%10)nc%10ccccc9%10)cc8)nc7c6)cc5c5nc6c7ccccc7c7ccccc7n6c54)cc-2c13
• InChI: InChI=1S/C78H42N10O/c1-2-17-48-47(16-1)53-26-15-28-61-69(53)58(48)42-68(79-61)85-66-38-36-45(40-59(66)72-76(85)86-63-29-12-8-20-51(63)49-18-4-6-23-55(49)74(86)83-72)46-37-39-67-62(41-46)80-75(89-67)44-34-32-43(33-35-44)70-56-24-7-11-27-60(56)81-78(84-70)88-65-31-14-10-25-57(65)71-77(88)87-64-30-13-9-21-52(64)50-19-3-5-22-54(50)73(87)82-71/h1-42H
• InChIKey: WPRFHPNHIUVTSC-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 109.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.26
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole?

The IUPAC name of 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole (CID 135212456) is 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole.

What is the SMILES notation for 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole?

The canonical SMILES for 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1cccc3nc(-n4c5ccc(-c6ccc7oc(-c8ccc(-c9nc(-n%10c%11ccccc%11c%11nc%12c%13ccccc%13c%13ccccc%13n%12c%11%10)nc%10ccccc9%10)cc8)nc7c6)cc5c5nc6c7ccccc7c7ccccc7n6c54)cc-2c13.

What is the InChIKey of 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole?

The InChIKey is WPRFHPNHIUVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42N10O/c1-2-17-48-47(16-1)53-26-15-28-61-69(53)58(48)42-68(79-61)85-66-38-36-45(40-59(66)72-76(85)86-63-29-12-8-20-51(63)49-18-4-6-23-55(49)74(86)83-72)46-37-39-67-62(41-46)80-75(89-67)44-34-32-43(33-35-44)70-56-24-7-11-27-60(56)81-78(84-70)88-65-31-14-10-25-57(65)71-77(88)87-64-30-13-9-21-52(64)50-19-3-5-22-54(50)73(87)82-71/h1-42H.

What are the key properties of 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole?

5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 1135.26 g/mol, XLogP of 19.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[16-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17(22),18,20-undecaen-20-yl]-2-[4-[2-(14,16,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(24),2,4,6,8,10,12,15(23),17,19,21-undecaen-16-yl)quinazolin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 135212456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).