11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene

C72H40B2N4OS — CID 174020500

About 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene

11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene (PubChem CID 174020500) has the molecular formula C72H40B2N4OS and a molecular weight of 1030.83 g/mol. Its IUPAC name is 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene.

Molecular Properties

• Compound Name: 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
• PubChem CID: 174020500
• Molecular Formula: C72H40B2N4OS
• Molecular Weight: 1030.83 g/mol
• Exact Mass: 1030.31
• IUPAC Name: 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3c2sc2c5ccc(-c6cccc(N7c8cccc9c8B(c8c7oc7ccccc87)c7cccc8c%10ccccc%10n-9c78)c6)cc5c5ccccc5c32)c2cccc3c5ccccc5n-4c23)cc1
• InChI: InChI=1S/C72H40B2N4OS/c1-2-18-43(19-3-1)76-59-33-16-35-61-66(59)74(55-29-14-27-50-47-23-7-10-31-57(47)78(61)69(50)55)67-63-48-24-5-4-21-45(48)53-40-42(37-38-51(53)70(63)80-72(67)76)41-17-12-20-44(39-41)75-58-32-15-34-60-65(58)73(64-52-25-8-11-36-62(52)79-71(64)75)54-28-13-26-49-46-22-6-9-30-56(46)77(60)68(49)54/h1-40H
• InChIKey: UKWQIUVEDFETLB-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 29.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.83
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene?

The IUPAC name of 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene (CID 174020500) is 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene.

What is the SMILES notation for 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene?

The canonical SMILES for 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene is c1ccc(N2c3cccc4c3B(c3c2sc2c5ccc(-c6cccc(N7c8cccc9c8B(c8c7oc7ccccc87)c7cccc8c%10ccccc%10n-9c78)c6)cc5c5ccccc5c32)c2cccc3c5ccccc5n-4c23)cc1.

What is the InChIKey of 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene?

The InChIKey is UKWQIUVEDFETLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40B2N4OS/c1-2-18-43(19-3-1)76-59-33-16-35-61-66(59)74(55-29-14-27-50-47-23-7-10-31-57(47)78(61)69(50)55)67-63-48-24-5-4-21-45(48)53-40-42(37-38-51(53)70(63)80-72(67)76)41-17-12-20-44(39-41)75-58-32-15-34-60-65(58)73(64-52-25-8-11-36-62(52)79-71(64)75)54-28-13-26-49-46-22-6-9-30-56(46)77(60)68(49)54/h1-40H.

What are the key properties of 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene?

11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene has a molecular weight of 1030.83 g/mol, XLogP of 15.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(19-phenyl-17-thia-19,25-diaza-1-boradecacyclo[18.16.1.125,32.02,18.03,16.04,9.010,15.024,37.026,31.036,38]octatriaconta-2(18),3(16),4,6,8,10(15),11,13,20,22,24(37),26,28,30,32,34,36(38)-heptadecaen-12-yl)phenyl]-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene is sourced from PubChem (CID 174020500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).