12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene

C80H44B2N4S2 — CID 174140174

About 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene

12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene (PubChem CID 174140174) has the molecular formula C80H44B2N4S2 and a molecular weight of 1147.02 g/mol. Its IUPAC name is 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 174140174
• Molecular Formula: C80H44B2N4S2
• Molecular Weight: 1147.02 g/mol
• Exact Mass: 1146.32
• IUPAC Name: 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene
• SMILES: c1ccc2cc(N3c4ccc5ccccc5c4B4c5c(cc6sccc6c53)-c3cc(-c5ccc6ccc(N7c8cc9ccccc9cc8B8c9c(cc%10sccc%10c97)-c7cccc9c%10ccccc%10n8c79)cc6c5)cc5c6ccccc6n4c35)ccc2c1
• InChI: InChI=1S/C80H44B2N4S2/c1-2-14-48-37-54(29-26-45(48)12-1)83-70-31-28-47-13-5-6-17-56(47)74(70)82-76-64(44-73-62(80(76)83)33-35-88-73)66-40-53(39-65-58-19-8-10-23-69(58)86(82)78(65)66)51-25-24-46-27-30-55(38-52(46)36-51)84-71-42-50-16-4-3-15-49(50)41-67(71)81-75-63(43-72-61(79(75)84)32-34-87-72)60-21-11-20-59-57-18-7-9-22-68(57)85(81)77(59)60/h1-44H
• InChIKey: HZWUZMQSGQNAQU-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.02
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene (CID 174140174) is 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene is c1ccc2cc(N3c4ccc5ccccc5c4B4c5c(cc6sccc6c53)-c3cc(-c5ccc6ccc(N7c8cc9ccccc9cc8B8c9c(cc%10sccc%10c97)-c7cccc9c%10ccccc%10n8c79)cc6c5)cc5c6ccccc6n4c35)ccc2c1.

What is the InChIKey of 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene?

The InChIKey is HZWUZMQSGQNAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44B2N4S2/c1-2-14-48-37-54(29-26-45(48)12-1)83-70-31-28-47-13-5-6-17-56(47)74(70)82-76-64(44-73-62(80(76)83)33-35-88-73)66-40-53(39-65-58-19-8-10-23-69(58)86(82)78(65)66)51-25-24-46-27-30-55(38-52(46)36-51)84-71-42-50-16-4-3-15-49(50)41-67(71)81-75-63(43-72-61(79(75)84)32-34-87-72)60-21-11-20-59-57-18-7-9-22-68(57)85(81)77(59)60/h1-44H.

What are the key properties of 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene?

12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene has a molecular weight of 1147.02 g/mol, XLogP of 19.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-naphthalen-2-yl-23-[7-(17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.04,9.013,33.014,18.026,31.032,34]tetratriaconta-2,4,6,8,10,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaen-12-yl)naphthalen-2-yl]-17-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.03,8.013,33.014,18.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14(18),15,19,21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 174140174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).