9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

C70H85BN2O — CID 167373390

About 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene

9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (PubChem CID 167373390) has the molecular formula C70H85BN2O and a molecular weight of 981.27 g/mol. Its IUPAC name is 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

Molecular Properties

• Compound Name: 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• PubChem CID: 167373390
• Molecular Formula: C70H85BN2O
• Molecular Weight: 981.27 g/mol
• Exact Mass: 980.68
• IUPAC Name: 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(C7CCCCC7)cc3c64)C3(C)CCC8(C)CC3)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C70H85BN2O/c1-63(2)24-26-65(5,6)49-36-44(20-22-47(49)63)72-56-40-52-51(67(9,10)28-29-68(52,11)12)39-55(56)71-60-57(72)34-43(42-18-16-15-17-19-42)35-58(60)73(45-21-23-48-50(37-45)66(7,8)27-25-64(48,3)4)61-46-38-53-54(41-59(46)74-62(61)71)70(14)32-30-69(53,13)31-33-70/h20-23,34-42H,15-19,24-33H2,1-14H3
• InChIKey: KHJVQIHAFFACDK-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.27
LogP ≤ 5	17.71
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 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The IUPAC name of 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene (CID 167373390) is 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene.

What is the SMILES notation for 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The canonical SMILES for 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(C7CCCCC7)cc3c64)C3(C)CCC8(C)CC3)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

The InChIKey is KHJVQIHAFFACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H85BN2O/c1-63(2)24-26-65(5,6)49-36-44(20-22-47(49)63)72-56-40-52-51(67(9,10)28-29-68(52,11)12)39-55(56)71-60-57(72)34-43(42-18-16-15-17-19-42)35-58(60)73(45-21-23-48-50(37-45)66(7,8)27-25-64(48,3)4)61-46-38-53-54(41-59(46)74-62(61)71)70(14)32-30-69(53,13)31-33-70/h20-23,34-42H,15-19,24-33H2,1-14H3.

What are the key properties of 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene?

9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene has a molecular weight of 981.27 g/mol, XLogP of 17.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexyl-1,16,16,19,19,29-hexamethyl-6,12-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-25-oxa-6,12-diaza-23-boranonacyclo[27.2.2.17,11.02,28.04,26.05,24.013,22.015,20.023,34]tetratriaconta-2(28),3,5(24),7,9,11(34),13,15(20),21,26-decaene is sourced from PubChem (CID 167373390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).