7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene

C48H43BN2O — CID 174015683

About 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene

7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene (PubChem CID 174015683) has the molecular formula C48H43BN2O and a molecular weight of 674.70 g/mol. Its IUPAC name is 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene.

Molecular Properties

• Compound Name: 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene
• PubChem CID: 174015683
• Molecular Formula: C48H43BN2O
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.35
• IUPAC Name: 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene
• SMILES: Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3c(oc4ccccc43)c1-2
• InChI: InChI=1S/C48H43BN2O/c1-28-25-32-42-39(22-20-31-30-13-8-11-18-41(30)52-45(31)42)51(29-19-21-33-36(27-29)47(4,5)24-23-46(33,2)3)49-37-16-12-15-35-44(37)50(40(26-28)43(32)49)38-17-10-9-14-34(38)48(35,6)7/h8-22,25-27H,23-24H2,1-7H3
• InChIKey: IRBTWCARCCWQSU-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	11.59
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 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene?

The IUPAC name of 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene (CID 174015683) is 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene.

What is the SMILES notation for 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene?

The canonical SMILES for 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene is Cc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3c(oc4ccccc43)c1-2.

What is the InChIKey of 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene?

The InChIKey is IRBTWCARCCWQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BN2O/c1-28-25-32-42-39(22-20-31-30-13-8-11-18-41(30)52-45(31)42)51(29-19-21-33-36(27-29)47(4,5)24-23-46(33,2)3)49-37-16-12-15-35-44(37)50(40(26-28)43(32)49)38-17-10-9-14-34(38)48(35,6)7/h8-22,25-27H,23-24H2,1-7H3.

What are the key properties of 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene?

7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene has a molecular weight of 674.70 g/mol, XLogP of 11.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,17-trimethyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),23,25,27,30-pentadecaene is sourced from PubChem (CID 174015683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).