7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene

C40H35BN2 — CID 162507657

IUPAC7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene
SMILESCCC1(C)c2cccc3c2N(c2cccc4c2B3c2ccc3ccccc3c2N4c2cccc3ccccc23)C1(C)CC
InChIInChI=1S/C40H35BN2/c1-5-39(3)30-19-12-20-31-38(30)43(40(39,4)6-2)35-23-13-22-34-36(35)41(31)32-25-24-27-15-8-10-18-29(27)37(32)42(34)33-21-11-16-26-14-7-9-17-28(26)33/h7-25H,5-6H2,1-4H3
InChIKeyNYRZKAJMAGJBLX-UHFFFAOYSA-N
MW554.55 g/mol
LogP8.59
Rot. Bonds3

About 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene

7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene (PubChem CID 162507657) has the molecular formula C40H35BN2 and a molecular weight of 554.55 g/mol. Its IUPAC name is 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene.

Molecular Properties

Compound Name7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene
PubChem CID162507657
Molecular FormulaC40H35BN2
Molecular Weight554.55 g/mol
Exact Mass554.29
IUPAC Name7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene
SMILESCCC1(C)c2cccc3c2N(c2cccc4c2B3c2ccc3ccccc3c2N4c2cccc3ccccc23)C1(C)CC
InChIInChI=1S/C40H35BN2/c1-5-39(3)30-19-12-20-31-38(30)43(40(39,4)6-2)35-23-13-22-34-36(35)41(31)32-25-24-27-15-8-10-18-29(27)37(32)42(34)33-21-11-16-26-14-7-9-17-28(26)33/h7-25H,5-6H2,1-4H3
InChIKeyNYRZKAJMAGJBLX-UHFFFAOYSA-N
XLogP8.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene with MolForge

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Related Compounds

(16S)-16-ethyl-15,15,16-trimethyl-N,N-diphenyl-8-[3-(N-phenylanilino)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaen-5-amine
CID 168795876
12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 174013462
7,7,35,35-tetramethyl-18,24-diaza-1-boraundecacyclo[21.17.1.12,6.124,36.08,17.010,15.019,41.025,34.027,32.018,43.040,42]tritetraconta-2(43),3,5,8,10,12,14,16,19(41),20,22,25,27,29,31,33,36,38,40(42)-nonadecaene
CID 153454544
24,29-dimethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(35),3(12),4,6,8,10,13,15,17(37),19(36),20,22,31,33-tetradecaene
CID 166013755
5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511426
15-dibenzofuran-4-yl-12-naphthalen-1-yl-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaene
CID 174007962
12-naphthalen-1-yl-N-phenyl-N-(3-phenylphenyl)-12-aza-1-borahexacyclo[11.10.1.02,11.05,10.017,24.018,23]tetracosa-2(11),3,5,7,9,13,15,17(24),18,20,22-undecaen-15-amine
CID 174008328
15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670011
13,45-dioxa-20,26,32,38-tetraza-1,7,51-triboraheptadecacyclo[29.25.1.12,6.17,21.18,12.132,52.133,37.138,46.014,19.027,57.039,44.020,62.025,61.026,63.050,59.051,60.056,58]trihexaconta-2(63),3,5,8(62),9,11,14,16,18,21(61),22,24,27(57),28,30,33,35,37(60),39,41,43,46,48,50(59),52,54,56(58)-heptacosaene
CID 169037950
(24S)-21-fluoro-19,24-dimethyl-12-oxa-18-aza-1-boraoctacyclo[15.12.1.118,25.02,11.05,10.013,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),25,27,29(31)-undecaene
CID 168795785
8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849004
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672

Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene?
The IUPAC name of 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene (CID 162507657) is 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene.
What is the SMILES notation for 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene?
The canonical SMILES for 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene is CCC1(C)c2cccc3c2N(c2cccc4c2B3c2ccc3ccccc3c2N4c2cccc3ccccc23)C1(C)CC.
What is the InChIKey of 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene?
The InChIKey is NYRZKAJMAGJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2/c1-5-39(3)30-19-12-20-31-38(30)43(40(39,4)6-2)35-23-13-22-34-36(35)41(31)32-25-24-27-15-8-10-18-29(27)37(32)42(34)33-21-11-16-26-14-7-9-17-28(26)33/h7-25H,5-6H2,1-4H3.
What are the key properties of 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene?
7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene has a molecular weight of 554.55 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-7,8-dimethyl-15-naphthalen-1-yl-9,15-diaza-1-boraheptacyclo[12.11.1.12,6.010,26.016,25.017,22.09,27]heptacosa-2(27),3,5,10,12,14(26),16(25),17,19,21,23-undecaene is sourced from PubChem (CID 162507657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).