19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine

C94H54B2N6O4 — CID 174007391

About 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine

19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine (PubChem CID 174007391) has the molecular formula C94H54B2N6O4 and a molecular weight of 1353.13 g/mol. Its IUPAC name is 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine.

Molecular Properties

• Compound Name: 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine
• PubChem CID: 174007391
• Molecular Formula: C94H54B2N6O4
• Molecular Weight: 1353.13 g/mol
• Exact Mass: 1352.44
• IUPAC Name: 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccc(-c7cccc(N(c8ccccc8)c8ccc9c%10c8c8oc%11ccccc%11c8n%10-c8cc(C)cc%10c8B9c8cccc9c%11oc%12ccccc%12c%11n-%10c89)c7)cc6)ccc5c41)B3c1cccc3c4oc5ccccc5c4n-2c13
• InChI: InChI=1S/C94H54B2N6O4/c1-51-45-72-81-73(46-51)101-85-66(30-18-32-68(85)95(81)67-31-16-28-64-83(67)99(72)86-60-25-9-12-34-76(60)103-91(64)86)93-88(101)63-42-41-59(50-79(63)106-93)97(55-20-5-3-6-21-55)57-39-37-53(38-40-57)54-19-15-24-58(49-54)98(56-22-7-4-8-23-56)71-44-43-70-90-80(71)94-89(62-27-11-14-36-78(62)105-94)102(90)75-48-52(2)47-74-82(75)96(70)69-33-17-29-65-84(69)100(74)87-61-26-10-13-35-77(61)104-92(65)87/h3-50H,1-2H3
• InChIKey: CAWQFCORTMOTHZ-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 78.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.13
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine?

The IUPAC name of 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine (CID 174007391) is 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine.

What is the SMILES notation for 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine?

The canonical SMILES for 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine is Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccc(-c7cccc(N(c8ccccc8)c8ccc9c%10c8c8oc%11ccccc%11c8n%10-c8cc(C)cc%10c8B9c8cccc9c%11oc%12ccccc%12c%11n-%10c89)c7)cc6)ccc5c41)B3c1cccc3c4oc5ccccc5c4n-2c13.

What is the InChIKey of 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine?

The InChIKey is CAWQFCORTMOTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54B2N6O4/c1-51-45-72-81-73(46-51)101-85-66(30-18-32-68(85)95(81)67-31-16-28-64-83(67)99(72)86-60-25-9-12-34-76(60)103-91(64)86)93-88(101)63-42-41-59(50-79(63)106-93)97(55-20-5-3-6-21-55)57-39-37-53(38-40-57)54-19-15-24-58(49-54)98(56-22-7-4-8-23-56)71-44-43-70-90-80(71)94-89(62-27-11-14-36-78(62)105-94)102(90)75-48-52(2)47-74-82(75)96(70)69-33-17-29-65-84(69)100(74)87-61-26-10-13-35-77(61)104-92(65)87/h3-50H,1-2H3.

What are the key properties of 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine?

19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine has a molecular weight of 1353.13 g/mol, XLogP of 20.57, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-methyl-N-[4-[3-(N-(19-methyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9,11,13,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-5-yl)anilino)phenyl]phenyl]-N-phenyl-8,30-dioxa-16,22-diaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.09,14.017,37.023,31.024,29.016,39.036,38]nonatriaconta-2(39),3,5,7(15),9(14),10,12,17,19,21(37),23(31),24,26,28,32,34,36(38)-heptadecaen-11-amine is sourced from PubChem (CID 174007391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).