4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile

C41H29BN2 — CID 163711239

IUPAC4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
SMILESCC(C)(C)c1cc2c3c(cccc3c1)-c1cc(C#N)cc3c1B2c1cc2ccccc2cc1N3c1ccc2ccccc2c1
InChIInChI=1S/C41H29BN2/c1-41(2,3)31-19-30-13-8-14-33-34-17-25(24-43)18-38-40(34)42(36(23-31)39(30)33)35-21-28-11-6-7-12-29(28)22-37(35)44(38)32-16-15-26-9-4-5-10-27(26)20-32/h4-23H,1-3H3
InChIKeyKJJZCJPEQMWPII-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.60
Rot. Bonds1

About 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile

4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile (PubChem CID 163711239) has the molecular formula C41H29BN2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
PubChem CID163711239
Molecular FormulaC41H29BN2
Molecular Weight560.51 g/mol
Exact Mass560.24
IUPAC Name4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
SMILESCC(C)(C)c1cc2c3c(cccc3c1)-c1cc(C#N)cc3c1B2c1cc2ccccc2cc1N3c1ccc2ccccc2c1
InChIInChI=1S/C41H29BN2/c1-41(2,3)31-19-30-13-8-14-33-34-17-25(24-43)18-38-40(34)42(36(23-31)39(30)33)35-21-28-11-6-7-12-29(28)22-37(35)44(38)32-16-15-26-9-4-5-10-27(26)20-32/h4-23H,1-3H3
InChIKeyKJJZCJPEQMWPII-UHFFFAOYSA-N
XLogP8.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile with MolForge

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Related Compounds

5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
CID 163432989
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163415726
3-[16,22-bis(3,5-ditert-butylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaen-19-yl]-5-isocyanobenzonitrile
CID 170670238
22-tert-butyl-18-(4-tert-butylphenyl)-12-naphthalen-2-yl-15-[3-(trifluoromethyl)phenyl]-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene
CID 174013438
14-dibenzofuran-1-yl-17-naphthalen-2-yl-17-aza-1-boraheptacyclo[14.11.1.02,11.04,9.012,28.018,27.020,25]octacosa-2,4,6,8,10,12(28),13,15,18,20,22,24,26-tridecaene
CID 174008620
14-dibenzothiophen-1-yl-17-naphthalen-2-yl-17-aza-1-boraheptacyclo[14.11.1.02,11.04,9.012,28.018,27.020,25]octacosa-2,4,6,8,10,12(28),13,15,18,20,22,24,26-tridecaene
CID 174008293
N,N,12,18-tetranaphthalen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-amine
CID 140965898
20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525410
8-tert-butyl-5,21-diphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377773
8-tert-butyl-5-(4-tert-butylphenyl)-21-phenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 165377774
11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile
CID 156690569
5,11,17-tritert-butyl-8-(4-dibenzofuran-4-ylphenyl)-14-naphthalen-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174293756

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?
The IUPAC name of 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile (CID 163711239) is 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile.
What is the SMILES notation for 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?
The canonical SMILES for 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile is CC(C)(C)c1cc2c3c(cccc3c1)-c1cc(C#N)cc3c1B2c1cc2ccccc2cc1N3c1ccc2ccccc2c1.
What is the InChIKey of 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?
The InChIKey is KJJZCJPEQMWPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BN2/c1-41(2,3)31-19-30-13-8-14-33-34-17-25(24-43)18-38-40(34)42(36(23-31)39(30)33)35-21-28-11-6-7-12-29(28)22-37(35)44(38)32-16-15-26-9-4-5-10-27(26)20-32/h4-23H,1-3H3.
What are the key properties of 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile?
4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile has a molecular weight of 560.51 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2,4,6(28),7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile is sourced from PubChem (CID 163711239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).