13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine

C53H40BN3 — CID 174114592

IUPAC13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine
SMILESCc1ccc(N2B3c4cc(C)ccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3c2ccc2c3C(C)(C)c3ccccc3-2)cc1
InChIInChI=1S/C53H40BN3/c1-33-23-26-37(27-24-33)57-46-30-28-39-38-19-11-13-21-42(38)53(3,4)50(39)48(46)41-32-47(55(35-15-7-5-8-16-35)36-17-9-6-10-18-36)49-40-20-12-14-22-44(40)56-45-29-25-34(2)31-43(45)54(57)51(41)52(49)56/h5-32H,1-4H3
InChIKeyMZWUMLWZCLSFRY-UHFFFAOYSA-N
MW729.74 g/mol
LogP12.41
Rot. Bonds4

About 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine

13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine (PubChem CID 174114592) has the molecular formula C53H40BN3 and a molecular weight of 729.74 g/mol. Its IUPAC name is 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine.

Molecular Properties

Compound Name13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine
PubChem CID174114592
Molecular FormulaC53H40BN3
Molecular Weight729.74 g/mol
Exact Mass729.33
IUPAC Name13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine
SMILESCc1ccc(N2B3c4cc(C)ccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3c2ccc2c3C(C)(C)c3ccccc3-2)cc1
InChIInChI=1S/C53H40BN3/c1-33-23-26-37(27-24-33)57-46-30-28-39-38-19-11-13-21-42(38)53(3,4)50(39)48(46)41-32-47(55(35-15-7-5-8-16-35)36-17-9-6-10-18-36)49-40-20-12-14-22-44(40)56-45-29-25-34(2)31-43(45)54(57)51(41)52(49)56/h5-32H,1-4H3
InChIKeyMZWUMLWZCLSFRY-UHFFFAOYSA-N
XLogP12.41
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine with MolForge

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Related Compounds

5,5,18,30-tetramethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16(33),17,19(34),20,22,24,27(32),28,30-pentadecaene
CID 174114548
18-(9,9-dimethylacridin-10-yl)-12,12,30-trimethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114132
18-(9,9-dimethylfluoren-3-yl)-6,6,30-trimethyl-2-(4-methylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114415
23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine
CID 174115359
9-(9,9-dimethylfluoren-3-yl)-18-(4-methylphenyl)-N,N-diphenyl-23-oxa-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-14-amine
CID 174113770
32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
CID 174125345
4-N-[4-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 66585196
34-(4-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-11,11,23,23-tetramethyl-N,N-diphenyl-8,34-diaza-1-boranonacyclo[18.14.1.02,7.09,35.010,18.012,17.021,33.022,30.024,29]pentatriaconta-2(7),3,5,9(35),10(18),12,14,16,19,21(33),22(30),24,26,28,31-pentadecaen-4-amine
CID 174128525
N-(4-carbazol-9-ylphenyl)-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-N-phenylnaphthalen-1-amine;N-(4-carbazol-9-ylphenyl)-4-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]-N-phenylnaphthalen-1-amine
CID 161429717
N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
CID 174114021
5,5,8,8,16,30,30-heptamethyl-20-(4-methylphenyl)-36-(2-phenylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.024,29.034,38]octatriaconta-1(36),2,4(9),10,13(18),14,16,21,23(31),24,26,28,32,34,37-pentadecaene
CID 174114138
32-(4-tert-butyl-2-phenylphenyl)-16,21,21-trimethyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.020,28.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20(28),22,24,26,29-pentadecaene
CID 174125305

Frequently Asked Questions

What is the IUPAC name of 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine?
The IUPAC name of 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine (CID 174114592) is 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine.
What is the SMILES notation for 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine?
The canonical SMILES for 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine is Cc1ccc(N2B3c4cc(C)ccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3c2ccc2c3C(C)(C)c3ccccc3-2)cc1.
What is the InChIKey of 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine?
The InChIKey is MZWUMLWZCLSFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40BN3/c1-33-23-26-37(27-24-33)57-46-30-28-39-38-19-11-13-21-42(38)53(3,4)50(39)48(46)41-32-47(55(35-15-7-5-8-16-35)36-17-9-6-10-18-36)49-40-20-12-14-22-44(40)56-45-29-25-34(2)31-43(45)54(57)51(41)52(49)56/h5-32H,1-4H3.
What are the key properties of 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine?
13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine has a molecular weight of 729.74 g/mol, XLogP of 12.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine is sourced from PubChem (CID 174114592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).