4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine

C72H80BN3O — CID 174044890

About 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine

4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine (PubChem CID 174044890) has the molecular formula C72H80BN3O and a molecular weight of 1014.26 g/mol. Its IUPAC name is 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine
• PubChem CID: 174044890
• Molecular Formula: C72H80BN3O
• Molecular Weight: 1014.26 g/mol
• Exact Mass: 1013.64
• IUPAC Name: 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine
• SMILES: CCc1cc2oc3c(c2cc1C1(C)CCCC1)B1c2cc(C(C)(C)C)ccc2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C72H80BN3O/c1-14-46-39-63-53(45-56(46)72(13)33-21-22-34-72)64-66(77-63)76(51-29-31-55-58(42-51)71(11,12)38-36-69(55,7)8)62-44-52(74(48-23-17-15-18-24-48)49-25-19-16-20-26-49)43-61-65(62)73(64)59-40-47(67(2,3)4)27-32-60(59)75(61)50-28-30-54-57(41-50)70(9,10)37-35-68(54,5)6/h15-20,23-32,39-45H,14,21-22,33-38H2,1-13H3
• InChIKey: LTCZCLYNVINMIB-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.26
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine?

The IUPAC name of 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine (CID 174044890) is 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine.

What is the SMILES notation for 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine?

The canonical SMILES for 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine is CCc1cc2oc3c(c2cc1C1(C)CCCC1)B1c2cc(C(C)(C)C)ccc2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2cc(N(c4ccccc4)c4ccccc4)cc(c21)N3c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine?

The InChIKey is LTCZCLYNVINMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80BN3O/c1-14-46-39-63-53(45-56(46)72(13)33-21-22-34-72)64-66(77-63)76(51-29-31-55-58(42-51)71(11,12)38-36-69(55,7)8)62-44-52(74(48-23-17-15-18-24-48)49-25-19-16-20-26-49)43-61-65(62)73(64)59-40-47(67(2,3)4)27-32-60(59)75(61)50-28-30-54-57(41-50)70(9,10)37-35-68(54,5)6/h15-20,23-32,39-45H,14,21-22,33-38H2,1-13H3.

What are the key properties of 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine?

4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine has a molecular weight of 1014.26 g/mol, XLogP of 18.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-19-ethyl-20-(1-methylcyclopentyl)-N,N-diphenyl-8,14-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaen-11-amine is sourced from PubChem (CID 174044890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).