11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine

C59H48BN3 — CID 174123155

IUPAC11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc(C(C)(C)C)cc31)-c1ccccc1N2c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H48BN3/c1-41-36-45(43-22-11-6-12-23-43)32-34-54(41)62-56-35-33-49(61(47-25-13-7-14-26-47)48-27-15-8-16-28-48)40-53(56)60-58-52(38-46(39-57(58)62)59(2,3)4)51-30-17-18-31-55(51)63(60)50-29-19-24-44(37-50)42-20-9-5-10-21-42/h5-40H,1-4H3
InChIKeyQGKGNRAPQHABBU-UHFFFAOYSA-N
MW809.87 g/mol
LogP14.80
Rot. Bonds7

About 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine

11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine (PubChem CID 174123155) has the molecular formula C59H48BN3 and a molecular weight of 809.87 g/mol. Its IUPAC name is 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine.

Molecular Properties

Compound Name11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine
PubChem CID174123155
Molecular FormulaC59H48BN3
Molecular Weight809.87 g/mol
Exact Mass809.39
IUPAC Name11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc(C(C)(C)C)cc31)-c1ccccc1N2c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H48BN3/c1-41-36-45(43-22-11-6-12-23-43)32-34-54(41)62-56-35-33-49(61(47-25-13-7-14-26-47)48-27-15-8-16-28-48)40-53(56)60-58-52(38-46(39-57(58)62)59(2,3)4)51-30-17-18-31-55(51)63(60)50-29-19-24-44(37-50)42-20-9-5-10-21-42/h5-40H,1-4H3
InChIKeyQGKGNRAPQHABBU-UHFFFAOYSA-N
XLogP14.80
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.87
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine with MolForge

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Related Compounds

16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine
CID 174016729
25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
CID 174127953
N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174127807
8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine
CID 174126016
16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
CID 174127940
N,N-bis(4-butylphenyl)-26,26-dimethyl-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174139099
16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174127808
11-(2-methylphenyl)-N,N,5-triphenyl-8,20-bis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
CID 174123169
11-(2-methylphenyl)-5-phenyl-N,N,8,20-tetrakis(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
CID 174017038
11-methyl-5-phenyl-8,20-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14(19),15,17-nonaen-17-amine
CID 174017042
16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine
CID 174127934
N,N,20-triphenyl-8,24-bis(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-5-amine
CID 174125997

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine?
The IUPAC name of 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine (CID 174123155) is 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine.
What is the SMILES notation for 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine?
The canonical SMILES for 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc(C(C)(C)C)cc31)-c1ccccc1N2c1cccc(-c2ccccc2)c1.
What is the InChIKey of 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine?
The InChIKey is QGKGNRAPQHABBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48BN3/c1-41-36-45(43-22-11-6-12-23-43)32-34-54(41)62-56-35-33-49(61(47-25-13-7-14-26-47)48-27-15-8-16-28-48)40-53(56)60-58-52(38-46(39-57(58)62)59(2,3)4)51-30-17-18-31-55(51)63(60)50-29-19-24-44(37-50)42-20-9-5-10-21-42/h5-40H,1-4H3.
What are the key properties of 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine?
11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine has a molecular weight of 809.87 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8-(2-methyl-4-phenylphenyl)-N,N-diphenyl-20-(3-phenylphenyl)-8,20-diaza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaen-4-amine is sourced from PubChem (CID 174123155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).