4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene

C38H32BN — CID 163916704

IUPAC4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene
SMILESCc1ccc2c(c1)B1c3cc4c(cc3N(c3cc5c(cc3-c3ccccc3)CC5)c3cccc(c31)C2(C)C)CC4
InChIInChI=1S/C38H32BN/c1-23-12-17-30-32(18-23)39-33-20-26-14-16-28(26)22-36(33)40(34-11-7-10-31(37(34)39)38(30,2)3)35-21-27-15-13-25(27)19-29(35)24-8-5-4-6-9-24/h4-12,17-22H,13-16H2,1-3H3
InChIKeyQWWMSAOIBRATOV-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.80
Rot. Bonds2

About 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene

4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene (PubChem CID 163916704) has the molecular formula C38H32BN and a molecular weight of 513.49 g/mol. Its IUPAC name is 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene.

Molecular Properties

Compound Name4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene
PubChem CID163916704
Molecular FormulaC38H32BN
Molecular Weight513.49 g/mol
Exact Mass513.26
IUPAC Name4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene
SMILESCc1ccc2c(c1)B1c3cc4c(cc3N(c3cc5c(cc3-c3ccccc3)CC5)c3cccc(c31)C2(C)C)CC4
InChIInChI=1S/C38H32BN/c1-23-12-17-30-32(18-23)39-33-20-26-14-16-28(26)22-36(33)40(34-11-7-10-31(37(34)39)38(30,2)3)35-21-27-15-13-25(27)19-29(35)24-8-5-4-6-9-24/h4-12,17-22H,13-16H2,1-3H3
InChIKeyQWWMSAOIBRATOV-UHFFFAOYSA-N
XLogP6.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene with MolForge

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Related Compounds

14-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8,8,11-trimethyl-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2,4,6,9(23),10,12,15,17(20),21-nonaene
CID 163874217
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146
18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(5,6,7,8-tetrahydronaphthalen-1-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174046175
7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140684263
4,18-dimethyl-8,14-bis(9,9'-spirobi[fluorene]-3-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 164715359
CID 174000080
CID 174000080
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-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(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
21-tert-butyl-18-(5,6-dihydro-4H-phenalen-1-yl)-6,6,9,9-tetramethyl-12-(4-methyl-2-phenylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 148979760
4,12,14,14-tetramethyl-8-(2,4,6-trimethylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 153159189
30,30-dimethyl-11,16,22-triphenyl-11,16,22-triaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568286
18-tert-butyl-8-(4-tert-butylphenyl)-4,14,14-trimethyl-11-(1,1,3,3-tetramethyl-2H-inden-4-yl)-8,10-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 174046247
12,12,28,28-tetramethyl-18,22-bis(2,4,6-trimethylphenyl)-1,5-diaza-18,22-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 155605463

Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene?
The IUPAC name of 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene (CID 163916704) is 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene.
What is the SMILES notation for 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene?
The canonical SMILES for 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene is Cc1ccc2c(c1)B1c3cc4c(cc3N(c3cc5c(cc3-c3ccccc3)CC5)c3cccc(c31)C2(C)C)CC4.
What is the InChIKey of 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene?
The InChIKey is QWWMSAOIBRATOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BN/c1-23-12-17-30-32(18-23)39-33-20-26-14-16-28(26)22-36(33)40(34-11-7-10-31(37(34)39)38(30,2)3)35-21-27-15-13-25(27)19-29(35)24-8-5-4-6-9-24/h4-12,17-22H,13-16H2,1-3H3.
What are the key properties of 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene?
4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene has a molecular weight of 513.49 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethyl-14-(4-phenyl-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-14-aza-1-borahexacyclo[11.9.1.02,7.09,23.015,22.017,20]tricosa-2(7),3,5,9(23),10,12,15,17(20),21-nonaene is sourced from PubChem (CID 163916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).