7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

C90H100BN3O — CID 167371853

About 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine

7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (PubChem CID 167371853) has the molecular formula C90H100BN3O and a molecular weight of 1250.62 g/mol. Its IUPAC name is 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• PubChem CID: 167371853
• Molecular Formula: C90H100BN3O
• Molecular Weight: 1250.62 g/mol
• Exact Mass: 1249.80
• IUPAC Name: 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine
• SMILES: CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccc(C(C)(C)c4ccccc4)cc2)c2ccc(C(C)(C)c4ccccc4)cc2)cc2c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C90H100BN3O/c1-82(2,3)61-34-43-78-67(50-61)80-81(95-78)91-74-55-72-73(88(14,15)49-48-87(72,12)13)56-75(74)93(64-39-41-68-70(51-64)85(8,9)46-44-83(68,4)5)76-53-66(54-77(79(76)91)94(80)65-40-42-69-71(52-65)86(10,11)47-45-84(69,6)7)92(62-35-30-59(31-36-62)89(16,17)57-26-22-20-23-27-57)63-37-32-60(33-38-63)90(18,19)58-28-24-21-25-29-58/h20-43,50-56H,44-49H2,1-19H3
• InChIKey: QUJBTLFRWXNKCK-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.62
LogP ≤ 5	22.98
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 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The IUPAC name of 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine (CID 167371853) is 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is CC(C)(C)c1ccc2oc3c(c2c1)N(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(N(c2ccc(C(C)(C)c4ccccc4)cc2)c2ccc(C(C)(C)c4ccccc4)cc2)cc2c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

The InChIKey is QUJBTLFRWXNKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H100BN3O/c1-82(2,3)61-34-43-78-67(50-61)80-81(95-78)91-74-55-72-73(88(14,15)49-48-87(72,12)13)56-75(74)93(64-39-41-68-70(51-64)85(8,9)46-44-83(68,4)5)76-53-66(54-77(79(76)91)94(80)65-40-42-69-71(52-65)86(10,11)47-45-84(69,6)7)92(62-35-30-59(31-36-62)89(16,17)57-26-22-20-23-27-57)63-37-32-60(33-38-63)90(18,19)58-28-24-21-25-29-58/h20-43,50-56H,44-49H2,1-19H3.

What are the key properties of 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine?

7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine has a molecular weight of 1250.62 g/mol, XLogP of 22.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-21,21,24,24-tetramethyl-N,N-bis[4-(2-phenylpropan-2-yl)phenyl]-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaen-14-amine is sourced from PubChem (CID 167371853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).