16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine

C46H33BN2O — CID 147957388

IUPAC16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C
InChIInChI=1S/C46H33BN2O/c1-28-23-41-44-43(24-28)50-42-26-35-32-22-21-31(48(29-13-6-4-7-14-29)30-15-8-5-9-16-30)25-36(32)46(2,3)37(35)27-39(42)47(44)38-19-12-18-34-33-17-10-11-20-40(33)49(41)45(34)38/h4-27H,1-3H3
InChIKeyIOUKGGNQOCJTEX-UHFFFAOYSA-N
MW640.60 g/mol
LogP9.80
Rot. Bonds3

About 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine

16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine (PubChem CID 147957388) has the molecular formula C46H33BN2O and a molecular weight of 640.60 g/mol. Its IUPAC name is 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine.

Molecular Properties

Compound Name16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine
PubChem CID147957388
Molecular FormulaC46H33BN2O
Molecular Weight640.60 g/mol
Exact Mass640.27
IUPAC Name16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine
SMILESCc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C
InChIInChI=1S/C46H33BN2O/c1-28-23-41-44-43(24-28)50-42-26-35-32-22-21-31(48(29-13-6-4-7-14-29)30-15-8-5-9-16-30)25-36(32)46(2,3)37(35)27-39(42)47(44)38-19-12-18-34-33-17-10-11-20-40(33)49(41)45(34)38/h4-27H,1-3H3
InChIKeyIOUKGGNQOCJTEX-UHFFFAOYSA-N
XLogP9.80
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine with MolForge

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Related Compounds

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CID 153134637
9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine
CID 164770578
24-tert-butyl-21-[4-[2,6-dimethyl-4-(2,3,4,5,6-pentadeuterio-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-5,5,18-trimethyl-N,N-diphenyl-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
CID 171468789
23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
28,28-dimethyl-12-naphthalen-2-yl-N,N-diphenyl-18-oxa-12-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13(32),14,16,19,21(29),22(27),23,25,30-tetradecaen-25-amine
CID 152978912
7-carbazol-9-yl-N-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 134370640
7-carbazol-9-yl-N-[4-(3,5-dimethylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 134370655
36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine
CID 147490768
9,9-dimethyl-N-phenyl-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylphenyl)fluoren-2-amine
CID 135140368
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70892951
16-carbazol-9-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene;10-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)phenothiazine;10-(13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-yl)phenoxazine;16-(9,9-dimethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene;N,N-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaen-16-amine
CID 160511236
5,5-dimethyl-8-N,8-N,24-N,24-N-tetraphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,23-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16(28),17,19,22(27),23,25-dodecaen-8-amine;5,5-dimethyl-N,N,25-triphenyl-15,21-dioxa-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22(27),23,25-dodecaen-8-amine
CID 157124647

Frequently Asked Questions

What is the IUPAC name of 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine?
The IUPAC name of 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine (CID 147957388) is 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine.
What is the SMILES notation for 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine?
The canonical SMILES for 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine is Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(cc1O2)-c1ccc(N(c2ccccc2)c2ccccc2)cc1C3(C)C.
What is the InChIKey of 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine?
The InChIKey is IOUKGGNQOCJTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33BN2O/c1-28-23-41-44-43(24-28)50-42-26-35-32-22-21-31(48(29-13-6-4-7-14-29)30-15-8-5-9-16-30)25-36(32)46(2,3)37(35)27-39(42)47(44)38-19-12-18-34-33-17-10-11-20-40(33)49(41)45(34)38/h4-27H,1-3H3.
What are the key properties of 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine?
16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine has a molecular weight of 640.60 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,29,29-trimethyl-N,N-diphenyl-19-oxa-13-aza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20,22(30),23(28),24,26,31-pentadecaen-26-amine is sourced from PubChem (CID 147957388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).