16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

C94H52N8 — CID 138752377

About 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (PubChem CID 138752377) has the molecular formula C94H52N8 and a molecular weight of 1293.51 g/mol. Its IUPAC name is 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

• Compound Name: 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
• PubChem CID: 138752377
• Molecular Formula: C94H52N8
• Molecular Weight: 1293.51 g/mol
• Exact Mass: 1292.43
• IUPAC Name: 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
• SMILES: c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7cc(-c8ccc9c(-c%10nc(-n%11c%12ccccc%12c%12c%13c%14ccccc%14n%14c%15cc%16ccccc%16cc%15c(cc%12%11)c%13%14)c%11ccccc%11n%10)cccc9c8)ccc7n7c8cc9ccccc9cc8c(cc54)c67)c4ccccc4n3)c2)cc1
• InChI: InChI=1S/C94H52N8/c1-2-20-53(21-3-1)54-26-18-28-62(45-54)91-95-75-35-13-8-29-65(75)93(97-91)101-79-39-17-11-32-68(79)86-84(101)52-73-71-47-56-23-5-7-25-58(56)50-82(71)100-80-43-41-60(48-74(80)88(86)90(73)100)59-40-42-63-61(44-59)27-19-34-64(63)92-96-76-36-14-9-30-66(76)94(98-92)102-78-38-16-10-31-67(78)85-83(102)51-72-70-46-55-22-4-6-24-57(55)49-81(70)99-77-37-15-12-33-69(77)87(85)89(72)99/h1-52H
• InChIKey: YPBSSDCKZPNWIW-UHFFFAOYSA-N
• XLogP: 24.19
• TPSA: 70.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.51
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The IUPAC name of 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (CID 138752377) is 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

What is the SMILES notation for 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The canonical SMILES for 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6c7cc(-c8ccc9c(-c%10nc(-n%11c%12ccccc%12c%12c%13c%14ccccc%14n%14c%15cc%16ccccc%16cc%15c(cc%12%11)c%13%14)c%11ccccc%11n%10)cccc9c8)ccc7n7c8cc9ccccc9cc8c(cc54)c67)c4ccccc4n3)c2)cc1.

What is the InChIKey of 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

The InChIKey is YPBSSDCKZPNWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H52N8/c1-2-20-53(21-3-1)54-26-18-28-62(45-54)91-95-75-35-13-8-29-65(75)93(97-91)101-79-39-17-11-32-68(79)86-84(101)52-73-71-47-56-23-5-7-25-58(56)50-82(71)100-80-43-41-60(48-74(80)88(86)90(73)100)59-40-42-63-61(44-59)27-19-34-64(63)92-96-76-36-14-9-30-66(76)94(98-92)102-78-38-16-10-31-67(78)85-83(102)51-72-70-46-55-22-4-6-24-57(55)49-81(70)99-77-37-15-12-33-69(77)87(85)89(72)99/h1-52H.

What are the key properties of 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?

16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 1293.51 g/mol, XLogP of 24.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[5-[4-(12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)quinazolin-2-yl]naphthalen-2-yl]-27-[2-(3-phenylphenyl)quinazolin-4-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 138752377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).