N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine

C65H49BN4 — CID 153424870

IUPACN,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine
SMILESCc1cc(C)c(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3N3c4cc5ccccc5cc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5ccccc5c2c43)c(C)c1
InChIInChI=1S/C65H49BN4/c1-44-38-45(2)63(46(3)39-44)66-58-43-56(68(52-27-12-6-13-28-52)53-29-14-7-15-30-53)36-37-59(58)70-61-41-48-21-17-16-20-47(48)40-60(61)69(62-42-49-22-18-19-31-57(49)64(66)65(62)70)55-34-32-54(33-35-55)67(50-23-8-4-9-24-50)51-25-10-5-11-26-51/h4-43H,1-3H3
InChIKeyVNWFPLPTWPOOPR-UHFFFAOYSA-N
MW896.95 g/mol
LogP15.94
Rot. Bonds8

About N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine

N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine (PubChem CID 153424870) has the molecular formula C65H49BN4 and a molecular weight of 896.95 g/mol. Its IUPAC name is N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine.

Molecular Properties

Compound NameN,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine
PubChem CID153424870
Molecular FormulaC65H49BN4
Molecular Weight896.95 g/mol
Exact Mass896.41
IUPAC NameN,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine
SMILESCc1cc(C)c(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3N3c4cc5ccccc5cc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5ccccc5c2c43)c(C)c1
InChIInChI=1S/C65H49BN4/c1-44-38-45(2)63(46(3)39-44)66-58-43-56(68(52-27-12-6-13-28-52)53-29-14-7-15-30-53)36-37-59(58)70-61-41-48-21-17-16-20-47(48)40-60(61)69(62-42-49-22-18-19-31-57(49)64(66)65(62)70)55-34-32-54(33-35-55)67(50-23-8-4-9-24-50)51-25-10-5-11-26-51/h4-43H,1-3H3
InChIKeyVNWFPLPTWPOOPR-UHFFFAOYSA-N
XLogP15.94
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.95
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-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

5-fluoro-18-(4-fluorophenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 153424711
5-(trifluoromethyl)-18-[4-(trifluoromethyl)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162607480
5-pyridin-3-yl-18-(4-pyridin-3-ylphenyl)-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 153424912
5,22-dimethyl-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 153424666
12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-32-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),26,28,30,34-hexadecaene
CID 153425032
29-tert-butyl-12-(7-tert-butyldibenzofuran-2-yl)-22-(2,4,6-trimethylphenyl)-26-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.025,33.027,32]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23,25(33),27(32),28,30,34-hexadecaene
CID 153424546
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-methyl-N,N,10-triphenyl-5-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinin-2-amine;5,11,17-trimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158338315
5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 153425020
12-dibenzofuran-3-yl-22-(2,4,6-trimethylphenyl)-25-oxa-1,12-diaza-22-boranonacyclo[19.14.1.02,11.04,9.013,36.015,20.023,35.024,32.026,31]hexatriaconta-2,4,6,8,10,13,15,17,19,21(36),23(35),24(32),26,28,30,33-hexadecaene
CID 153424593
5,22-dipyridin-2-yl-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 164836297
N-[4-[2,3-dimethyl-5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]benzo[b]phenazin-12-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 20767452
18-methyl-8,14-bis(4-methylphenyl)-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-5-amine
CID 140927414

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine?
The IUPAC name of N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine (CID 153424870) is N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine.
What is the SMILES notation for N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine?
The canonical SMILES for N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine is Cc1cc(C)c(B2c3cc(N(c4ccccc4)c4ccccc4)ccc3N3c4cc5ccccc5cc4N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4cc5ccccc5c2c43)c(C)c1.
What is the InChIKey of N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine?
The InChIKey is VNWFPLPTWPOOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49BN4/c1-44-38-45(2)63(46(3)39-44)66-58-43-56(68(52-27-12-6-13-28-52)53-29-14-7-15-30-53)36-37-59(58)70-61-41-48-21-17-16-20-47(48)40-60(61)69(62-42-49-22-18-19-31-57(49)64(66)65(62)70)55-34-32-54(33-35-55)67(50-23-8-4-9-24-50)51-25-10-5-11-26-51/h4-43H,1-3H3.
What are the key properties of N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine?
N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine has a molecular weight of 896.95 g/mol, XLogP of 15.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-18-[4-(N-phenylanilino)phenyl]-8-(2,4,6-trimethylphenyl)-1,18-diaza-8-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2(7),3,5,9(29),10,12,14,16,19,21,23,25,27-tridecaen-5-amine is sourced from PubChem (CID 153424870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).