N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C50H40BN3 — CID 171728063

IUPACN-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCC(C)(C)c1c(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)ccc2ccccc12
InChIInChI=1S/C50H40BN3/c1-50(2,3)48-40-26-14-13-19-35(40)31-32-45(48)52(36-20-7-4-8-21-36)39-33-46-49-47(34-39)54(38-24-11-6-12-25-38)44-30-18-16-28-42(44)51(49)41-27-15-17-29-43(41)53(46)37-22-9-5-10-23-37/h4-34H,1-3H3
InChIKeyHQPDKDINQKQISQ-UHFFFAOYSA-N
MW693.70 g/mol
LogP11.69
Rot. Bonds5

About N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 171728063) has the molecular formula C50H40BN3 and a molecular weight of 693.70 g/mol. Its IUPAC name is N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

Compound NameN-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
PubChem CID171728063
Molecular FormulaC50H40BN3
Molecular Weight693.70 g/mol
Exact Mass693.33
IUPAC NameN-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
SMILESCC(C)(C)c1c(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)ccc2ccccc12
InChIInChI=1S/C50H40BN3/c1-50(2,3)48-40-26-14-13-19-35(40)31-32-45(48)52(36-20-7-4-8-21-36)39-33-46-49-47(34-39)54(38-24-11-6-12-25-38)44-30-18-16-28-42(44)51(49)41-27-15-17-29-43(41)53(46)37-22-9-5-10-23-37/h4-34H,1-3H3
InChIKeyHQPDKDINQKQISQ-UHFFFAOYSA-N
XLogP11.69
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine with MolForge

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Related Compounds

N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-15-amine
CID 159024197
14-(2,4-dimethylphenyl)-N-naphthalen-1-yl-N,8-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-5-amine
CID 170939953
8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
CID 167378171
8,14-dinaphthalen-1-yl-5-N,5-N,11-N,11-N,17-N,17-N-hexakis-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
CID 140965981
15-N,25-N,12,28-tetrakis[2-(4-tert-butylphenyl)phenyl]-15-N,25-N,18,22-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164733009
8-(4-tert-butylphenyl)-N,N,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140927478
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
8-(4-tert-butylphenyl)-11-N-naphthalen-1-yl-5-N,5-N,11-N,18-tetraphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,11-diamine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;N-naphthalen-1-yl-N,5,17-triphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 160990788
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
2-chloro-5-[methyl(diphenyl)silyl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-methyl-diphenylsilane
CID 159150140
N,N,20,26-tetraphenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5,7,9(34),10,12,14,18,21,23,25(33),27,29,31-pentadecaen-23-amine
CID 167377915

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The IUPAC name of N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 171728063) is N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.
What is the SMILES notation for N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The canonical SMILES for N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is CC(C)(C)c1c(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)ccc2ccccc12.
What is the InChIKey of N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
The InChIKey is HQPDKDINQKQISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BN3/c1-50(2,3)48-40-26-14-13-19-35(40)31-32-45(48)52(36-20-7-4-8-21-36)39-33-46-49-47(34-39)54(38-24-11-6-12-25-38)44-30-18-16-28-42(44)51(49)41-27-15-17-29-43(41)53(46)37-22-9-5-10-23-37/h4-34H,1-3H3.
What are the key properties of N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?
N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 693.70 g/mol, XLogP of 11.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylnaphthalen-2-yl)-N,8,14-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 171728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).