18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C72H81BN2O — CID 171579238

About 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 171579238) has the molecular formula C72H81BN2O and a molecular weight of 1001.26 g/mol. Its IUPAC name is 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 171579238
• Molecular Formula: C72H81BN2O
• Molecular Weight: 1001.26 g/mol
• Exact Mass: 1000.64
• IUPAC Name: 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc(C5CCCCC5)cc5c4B(c4ccc(C6CCCCC6)cc4N5c4cccc5c4-c4ccccc4C54CCCCC4)c4oc5cc6c(cc5c43)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C72H81BN2O/c1-68(2)35-36-69(3,4)55-42-49(30-31-53(55)68)74-61-40-48(46-23-14-10-15-24-46)41-62-65(61)73(67-66(74)51-43-56-57(44-63(51)76-67)71(7,8)38-37-70(56,5)6)58-32-29-47(45-21-12-9-13-22-45)39-60(58)75(62)59-28-20-27-54-64(59)50-25-16-17-26-52(50)72(54)33-18-11-19-34-72/h16-17,20,25-32,39-46H,9-15,18-19,21-24,33-38H2,1-8H3
• InChIKey: DPQJAETUMSQVDG-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.26
LogP ≤ 5	18.54
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 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 171579238) is 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is CC1(C)CCC(C)(C)c2cc(N3c4cc(C5CCCCC5)cc5c4B(c4ccc(C6CCCCC6)cc4N5c4cccc5c4-c4ccccc4C54CCCCC4)c4oc5cc6c(cc5c43)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is DPQJAETUMSQVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81BN2O/c1-68(2)35-36-69(3,4)55-42-49(30-31-53(55)68)74-61-40-48(46-23-14-10-15-24-46)41-62-65(61)73(67-66(74)51-43-56-57(44-63(51)76-67)71(7,8)38-37-70(56,5)6)58-32-29-47(45-21-12-9-13-22-45)39-60(58)75(62)59-28-20-27-54-64(59)50-25-16-17-26-52(50)72(54)33-18-11-19-34-72/h16-17,20,25-32,39-46H,9-15,18-19,21-24,33-38H2,1-8H3.

What are the key properties of 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 1001.26 g/mol, XLogP of 18.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-dicyclohexyl-7,7,10,10-tetramethyl-21-spiro[cyclohexane-1,9'-fluorene]-4'-yl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 171579238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).