17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene

C45H29BN2S — CID 166527863

About 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene

17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene (PubChem CID 166527863) has the molecular formula C45H29BN2S and a molecular weight of 640.62 g/mol. Its IUPAC name is 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene
• PubChem CID: 166527863
• Molecular Formula: C45H29BN2S
• Molecular Weight: 640.62 g/mol
• Exact Mass: 640.21
• IUPAC Name: 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene
• SMILES: C=Cc1sc2c3c4c(cc2c1/C=C\C)N(c1cccc2ccccc12)c1c(ccc2ccccc12)B4n1c2ccccc2c2cccc-3c21
• InChI: InChI=1S/C45H29BN2S/c1-3-13-32-35-26-39-42-41(45(35)49-40(32)4-2)34-21-12-20-33-31-19-9-10-22-38(31)48(43(33)34)46(42)36-25-24-28-15-6-8-18-30(28)44(36)47(39)37-23-11-16-27-14-5-7-17-29(27)37/h3-26H,2H2,1H3/b13-3-
• InChIKey: HZCXRCPZXFQJCD-DXNYSGJVSA-N
• XLogP: 11.41
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene?

The IUPAC name of 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene (CID 166527863) is 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene.

What is the SMILES notation for 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene?

The canonical SMILES for 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene is C=Cc1sc2c3c4c(cc2c1/C=C\C)N(c1cccc2ccccc12)c1c(ccc2ccccc12)B4n1c2ccccc2c2cccc-3c21.

What is the InChIKey of 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene?

The InChIKey is HZCXRCPZXFQJCD-DXNYSGJVSA-N. The full InChI is InChI=1S/C45H29BN2S/c1-3-13-32-35-26-39-42-41(45(35)49-40(32)4-2)34-21-12-20-33-31-19-9-10-22-38(31)48(43(33)34)46(42)36-25-24-28-15-6-8-18-30(28)44(36)47(39)37-23-11-16-27-14-5-7-17-29(27)37/h3-26H,2H2,1H3/b13-3-.

What are the key properties of 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene?

17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene has a molecular weight of 640.62 g/mol, XLogP of 11.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethenyl-12-naphthalen-1-yl-16-[(Z)-prop-1-enyl]-18-thia-12,32-diaza-1-boranonacyclo[18.12.1.121,25.02,11.05,10.013,33.015,19.026,31.032,34]tetratriaconta-2(11),3,5,7,9,13(33),14,16,19,21,23,25(34),26,28,30-pentadecaene is sourced from PubChem (CID 166527863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).