20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine

C70H52BN3 — CID 174127881

IUPAC20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c1cc1c(c3-c3ccc(-c4ccccc4)cc3N2c2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C
InChIInChI=1S/C70H52BN3/c1-47-43-52(49-23-11-5-12-24-49)36-42-63(47)73-65-45-57(72(54-27-15-7-16-28-54)55-29-17-8-18-30-55)39-41-62(65)71-69-66(73)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-40-35-53(50-25-13-6-14-26-50)44-64(59)74(71)56-37-33-51(34-38-56)48-21-9-4-10-22-48/h4-46H,1-3H3
InChIKeyUGSOPYZWDQECEP-UHFFFAOYSA-N
MW946.02 g/mol
LogP17.48
Rot. Bonds8

About 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine

20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine (PubChem CID 174127881) has the molecular formula C70H52BN3 and a molecular weight of 946.02 g/mol. Its IUPAC name is 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine.

Molecular Properties

Compound Name20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
PubChem CID174127881
Molecular FormulaC70H52BN3
Molecular Weight946.02 g/mol
Exact Mass945.43
IUPAC Name20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
SMILESCc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c1cc1c(c3-c3ccc(-c4ccccc4)cc3N2c2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C
InChIInChI=1S/C70H52BN3/c1-47-43-52(49-23-11-5-12-24-49)36-42-63(47)73-65-45-57(72(54-27-15-7-16-28-54)55-29-17-8-18-30-55)39-41-62(65)71-69-66(73)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-40-35-53(50-25-13-6-14-26-50)44-64(59)74(71)56-37-33-51(34-38-56)48-21-9-4-10-22-48/h4-46H,1-3H3
InChIKeyUGSOPYZWDQECEP-UHFFFAOYSA-N
XLogP17.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.02
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine with MolForge

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Related Compounds

20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
CID 174127887
20,20-dimethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-5,12-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaene
CID 174127878
N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-5-phenyl-8-(4-phenylphenyl)-20-thia-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(28),2(7),3,5,10(15),11,13,17,19(27),21,23,25-dodecaen-13-amine
CID 174127886
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-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)-N,N,5-triphenyl-8-(4-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(7),3,5,10(15),11,13,17,20,22,24,26-dodecaen-13-amine
CID 174127904
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
22,22-dimethyl-18-(2-methyl-4-phenylphenyl)-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.04,9.013,32.019,31.021,29.023,28]dotriaconta-3(12),4,6,8,10,13(32),14,16,19,21(29),23,25,27,30-tetradecaene
CID 174016710
N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,27-diphenyl-18-(2,4,6-trimethylphenyl)-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.021,26]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),21(26),22,24-dodecaen-24-amine
CID 174134746
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
4,4,26,26-tetramethyl-15-phenyl-19-(3-phenylphenyl)-19,37-diaza-20-boradecacyclo[18.17.1.121,25.03,11.05,10.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1(38),2,5,7,9,11,13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016584
28,28-dimethyl-7,7-diphenyl-N,N,33-tris(4-phenylphenyl)-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaen-17-amine
CID 174014511

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?
The IUPAC name of 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine (CID 174127881) is 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine.
What is the SMILES notation for 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?
The canonical SMILES for 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine is Cc1cc(-c2ccccc2)ccc1N1c2cc(N(c3ccccc3)c3ccccc3)ccc2B2c3c1cc1c(c3-c3ccc(-c4ccccc4)cc3N2c2ccc(-c3ccccc3)cc2)-c2ccccc2C1(C)C.
What is the InChIKey of 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?
The InChIKey is UGSOPYZWDQECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52BN3/c1-47-43-52(49-23-11-5-12-24-49)36-42-63(47)73-65-45-57(72(54-27-15-7-16-28-54)55-29-17-8-18-30-55)39-41-62(65)71-69-66(73)46-61-67(58-31-19-20-32-60(58)70(61,2)3)68(69)59-40-35-53(50-25-13-6-14-26-50)44-64(59)74(71)56-37-33-51(34-38-56)48-21-9-4-10-22-48/h4-46H,1-3H3.
What are the key properties of 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?
20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine has a molecular weight of 946.02 g/mol, XLogP of 17.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N,5-triphenyl-8-(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine is sourced from PubChem (CID 174127881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).