15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine

C67H62BN5 — CID 174008207

IUPAC15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccc(N(c7ccccc7)c7ccccc7)cc6-c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc3c64)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C67H62BN5/c1-64(2)33-34-65(3,4)53-40-49(29-31-52(53)64)73-58-42-55-54(66(5,6)35-36-67(55,7)8)41-57(58)68-56-32-30-48(72(46-25-17-11-18-26-46)47-27-19-12-20-28-47)39-50(56)51-37-45(38-59(73)60(51)68)63-70-61(43-21-13-9-14-22-43)69-62(71-63)44-23-15-10-16-24-44/h9-32,37-42H,33-36H2,1-8H3
InChIKeySJDNLLCFWZAIJX-UHFFFAOYSA-N
MW948.08 g/mol
LogP15.32
Rot. Bonds7

About 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine (PubChem CID 174008207) has the molecular formula C67H62BN5 and a molecular weight of 948.08 g/mol. Its IUPAC name is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine.

Molecular Properties

Compound Name15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine
PubChem CID174008207
Molecular FormulaC67H62BN5
Molecular Weight948.08 g/mol
Exact Mass947.51
IUPAC Name15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine
SMILESCC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccc(N(c7ccccc7)c7ccccc7)cc6-c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc3c64)C(C)(C)CCC5(C)C)ccc21
InChIInChI=1S/C67H62BN5/c1-64(2)33-34-65(3,4)53-40-49(29-31-52(53)64)73-58-42-55-54(66(5,6)35-36-67(55,7)8)41-57(58)68-56-32-30-48(72(46-25-17-11-18-26-46)47-27-19-12-20-28-47)39-50(56)51-37-45(38-59(73)60(51)68)63-70-61(43-21-13-9-14-22-43)69-62(71-63)44-23-15-10-16-24-44/h9-32,37-42H,33-36H2,1-8H3
InChIKeySJDNLLCFWZAIJX-UHFFFAOYSA-N
XLogP15.32
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.08
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine?
The IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine (CID 174008207) is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine.
What is the SMILES notation for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine?
The canonical SMILES for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6ccc(N(c7ccccc7)c7ccccc7)cc6-c6cc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc3c64)C(C)(C)CCC5(C)C)ccc21.
What is the InChIKey of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine?
The InChIKey is SJDNLLCFWZAIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62BN5/c1-64(2)33-34-65(3,4)53-40-49(29-31-52(53)64)73-58-42-55-54(66(5,6)35-36-67(55,7)8)41-57(58)68-56-32-30-48(72(46-25-17-11-18-26-46)47-27-19-12-20-28-47)39-50(56)51-37-45(38-59(73)60(51)68)63-70-61(43-21-13-9-14-22-43)69-62(71-63)44-23-15-10-16-24-44/h9-32,37-42H,33-36H2,1-8H3.
What are the key properties of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine?
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine has a molecular weight of 948.08 g/mol, XLogP of 15.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12-aza-1-borahexacyclo[11.10.1.02,11.04,9.017,24.018,23]tetracosa-2,4(9),10,13,15,17(24),18(23),19,21-nonaen-20-amine is sourced from PubChem (CID 174008207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).