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

C72H64BN3 — CID 174139099

IUPACN,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
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)B2c4c(cc5c(c4-c4ccccc4N2c2cccc(-c4ccccc4)c2)C(C)(C)c2ccccc2-5)N3c2ccc(-c3ccccc3)cc2C)cc1
InChIInChI=1S/C72H64BN3/c1-6-8-21-50-33-38-56(39-34-50)74(57-40-35-51(36-41-57)22-9-7-2)58-42-44-67-64(47-58)73-71-68(75(67)65-43-37-55(45-49(65)3)53-25-14-11-15-26-53)48-62-60-29-16-18-31-63(60)72(4,5)70(62)69(71)61-30-17-19-32-66(61)76(73)59-28-20-27-54(46-59)52-23-12-10-13-24-52/h10-20,23-48H,6-9,21-22H2,1-5H3
InChIKeyYYELKACZQMJASL-UHFFFAOYSA-N
MW982.14 g/mol
LogP18.50
Rot. Bonds13

About 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

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 (PubChem CID 174139099) has the molecular formula C72H64BN3 and a molecular weight of 982.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID174139099
Molecular FormulaC72H64BN3
Molecular Weight982.14 g/mol
Exact Mass981.52
IUPAC NameN,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
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)B2c4c(cc5c(c4-c4ccccc4N2c2cccc(-c4ccccc4)c2)C(C)(C)c2ccccc2-5)N3c2ccc(-c3ccccc3)cc2C)cc1
InChIInChI=1S/C72H64BN3/c1-6-8-21-50-33-38-56(39-34-50)74(57-40-35-51(36-41-57)22-9-7-2)58-42-44-67-64(47-58)73-71-68(75(67)65-43-37-55(45-49(65)3)53-25-14-11-15-26-53)48-62-60-29-16-18-31-63(60)72(4,5)70(62)69(71)61-30-17-19-32-66(61)76(73)59-28-20-27-54(46-59)52-23-12-10-13-24-52/h10-20,23-48H,6-9,21-22H2,1-5H3
InChIKeyYYELKACZQMJASL-UHFFFAOYSA-N
XLogP18.50
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.14
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174134761
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
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
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
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
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
CID 174134569
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)B2c4c(cc5c(c4-c4ccccc4N2c2cccc(-c4ccccc4)c2)C(C)(C)c2ccccc2-5)N3c2ccc(-c3ccccc3)cc2C)cc1.
What is the InChIKey of 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?
The InChIKey is YYELKACZQMJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64BN3/c1-6-8-21-50-33-38-56(39-34-50)74(57-40-35-51(36-41-57)22-9-7-2)58-42-44-67-64(47-58)73-71-68(75(67)65-43-37-55(45-49(65)3)53-25-14-11-15-26-53)48-62-60-29-16-18-31-63(60)72(4,5)70(62)69(71)61-30-17-19-32-66(61)76(73)59-28-20-27-54(46-59)52-23-12-10-13-24-52/h10-20,23-48H,6-9,21-22H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 982.14 g/mol, XLogP of 18.50, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174139099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).