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

C53H37BN2O — CID 152978912

IUPAC28,28-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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2c(cccc2N(c2ccc4ccccc4c2)c2ccc4ccccc4c21)O3
InChIInChI=1S/C53H37BN2O/c1-53(2)44-31-40(55(37-17-5-3-6-18-37)38-19-7-4-8-20-38)27-28-42(44)43-32-50-46(33-45(43)53)54-51-41-21-12-11-15-35(41)25-29-48(51)56(47-22-13-23-49(57-50)52(47)54)39-26-24-34-14-9-10-16-36(34)30-39/h3-33H,1-2H3
InChIKeyUTZANQFJBRRNTI-UHFFFAOYSA-N
MW728.70 g/mol
LogP12.17
Rot. Bonds4

About 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

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 (PubChem CID 152978912) has the molecular formula C53H37BN2O and a molecular weight of 728.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28,28-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
PubChem CID152978912
Molecular FormulaC53H37BN2O
Molecular Weight728.70 g/mol
Exact Mass728.30
IUPAC Name28,28-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
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2c(cccc2N(c2ccc4ccccc4c2)c2ccc4ccccc4c21)O3
InChIInChI=1S/C53H37BN2O/c1-53(2)44-31-40(55(37-17-5-3-6-18-37)38-19-7-4-8-20-38)27-28-42(44)43-32-50-46(33-45(43)53)54-51-41-21-12-11-15-35(41)25-29-48(51)56(47-22-13-23-49(57-50)52(47)54)39-26-24-34-14-9-10-16-36(34)30-39/h3-33H,1-2H3
InChIKeyUTZANQFJBRRNTI-UHFFFAOYSA-N
XLogP12.17
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5,5-dimethyl-N,N-diphenyl-24-[4-(N-phenylanilino)phenyl]-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;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;5,5-dimethyl-N,N,21-triphenyl-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),22,24,26-dodecaen-8-amine;28,28-dimethyl-N,N,12-triphenyl-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;5,5-dimethyl-N,N,24-triphenyl-21-(3-phenylphenyl)-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;5,5-dimethyl-N,N,25-triphenyl-21-(4-phenylphenyl)-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 161077714
N-(9,9-dimethylxanthen-2-yl)-12-phenyl-N-(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 140856082
25-tert-butyl-21-(4-tert-butylphenyl)-5,5-dimethyl-N,N,15-triphenyl-15,21-diaza-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;5,5-dimethyl-8-N,8-N,24-N,24-N,15,21-hexakis-phenyl-15,21-diaza-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-8-N,8-N,24-N,24-N,15-pentakis-phenyl-21-oxa-15-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(28),17,19,22(27),23,25-dodecaene-8,24-diamine;5,5-dimethyl-N,N,15,21-tetraphenyl-15,21-diaza-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),22,24,26-dodecaen-8-amine;28,28-dimethyl-N,N,12,18-tetraphenyl-12,18-diaza-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;5,5-dimethyl-N,N,15,24-tetraphenyl-21-(3-phenylphenyl)-15,21-diaza-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,15,25-tetraphenyl-21-(4-phenylphenyl)-15,21-diaza-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;28,28-dimethyl-N,N,18-triphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.05,10.013,32.019,31.021,29.022,27]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),22(27),23,25,30-tetradecaen-25-amine
CID 159337494
N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N-(9,9-dimethylxanthen-2-yl)-14-phenyl-N-(4-phenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;12-phenyl-N,N-bis(4-phenylphenyl)-18-oxa-12-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13(25),14,16,19(24),20,22-undecaen-21-amine
CID 163565983
25-tert-butyl-21-(4-tert-butylphenyl)-5,5-dimethyl-N,N,15-triphenyl-15,21-diaza-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;5,5-dimethyl-8-N,8-N,24-N,24-N,15,21-hexakis-phenyl-15,21-diaza-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;28,28-dimethyl-N,N,12,18-tetraphenyl-12,18-diaza-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;5,5-dimethyl-N,N,15,24-tetraphenyl-21-(3-phenylphenyl)-15,21-diaza-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
CID 159627492
N-(4-tert-butylphenyl)-N,12-diphenyl-18,28-dioxa-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 163631332
27,27-dimethyl-N,N-diphenyl-12,18-dioxa-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.020,28.021,26]dotriaconta-2(11),3,5,7,9,13(32),14,16,19(31),20(28),21(26),22,24,29-tetradecaen-24-amine
CID 144879361
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
18-naphthalen-2-yl-N,N-diphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine;N,N,18-triphenyl-12-oxa-18-aza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-9-amine;N,N,20-triphenyl-26-oxa-20-aza-1-boranonacyclo[19.15.1.02,19.04,17.05,10.011,16.025,37.027,36.030,35]heptatriaconta-2,4(17),5,7,9,11,13,15,18,21(37),22,24,27(36),28,30,32,34-heptadecaen-29-amine;N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine
CID 161203919
5,5,21,21-tetramethyl-N,N,15-triphenyl-15-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),22,24,26-dodecaen-8-amine
CID 176602224
10-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylphenoxazin-3-amine;10-dibenzothiophen-3-yl-N-(4-naphthalen-2-ylphenyl)-N-phenylphenoxazin-3-amine;10-dibenzothiophen-3-yl-N-phenanthren-2-yl-N-phenylphenoxazin-3-amine
CID 164975730
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c(cc21)B1c2c(cccc2N(c2ccc4ccccc4c2)c2ccc4ccccc4c21)O3.
What is the InChIKey of 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?
The InChIKey is UTZANQFJBRRNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37BN2O/c1-53(2)44-31-40(55(37-17-5-3-6-18-37)38-19-7-4-8-20-38)27-28-42(44)43-32-50-46(33-45(43)53)54-51-41-21-12-11-15-35(41)25-29-48(51)56(47-22-13-23-49(57-50)52(47)54)39-26-24-34-14-9-10-16-36(34)30-39/h3-33H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 728.70 g/mol, XLogP of 12.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152978912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).