2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene

C42H29B2N3 — CID 157443069

IUPAC2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
SMILESc1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5N(c3ccccc3)c3ccccc3-4)N2c2ccccc2)cc1
InChIInChI=1S/C42H29B2N3/c1-5-16-30(17-6-1)43-36-29-28-35-34-24-13-14-25-37(34)46(32-20-9-3-10-21-32)44-42(35)40(36)41-38(45(43)31-18-7-2-8-19-31)26-15-27-39(41)47(44)33-22-11-4-12-23-33/h1-29H
InChIKeyYVVAYPSOVURTFB-UHFFFAOYSA-N
MW597.34 g/mol
LogP8.28
Rot. Bonds4

About 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene

2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene (PubChem CID 157443069) has the molecular formula C42H29B2N3 and a molecular weight of 597.34 g/mol. Its IUPAC name is 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
PubChem CID157443069
Molecular FormulaC42H29B2N3
Molecular Weight597.34 g/mol
Exact Mass597.25
IUPAC Name2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
SMILESc1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5N(c3ccccc3)c3ccccc3-4)N2c2ccccc2)cc1
InChIInChI=1S/C42H29B2N3/c1-5-16-30(17-6-1)43-36-29-28-35-34-24-13-14-25-37(34)46(32-20-9-3-10-21-32)44-42(35)40(36)41-38(45(43)31-18-7-2-8-19-31)26-15-27-39(41)47(44)33-22-11-4-12-23-33/h1-29H
InChIKeyYVVAYPSOVURTFB-UHFFFAOYSA-N
XLogP8.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.34
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene with MolForge

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Related Compounds

11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene
CID 157346589
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
CID 140842904
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 140842892
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
CID 140842838
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
CID 163768653
1,5,6-triphenylbenzo[c][1,2]benzazaborinine;2,5,6-triphenylbenzo[c][1,2]benzazaborinine;3,5,6-triphenylbenzo[c][1,2]benzazaborinine;4,5,6-triphenylbenzo[c][1,2]benzazaborinine;5,6,10-triphenylbenzo[c][1,2]benzazaborinine
CID 158330922
9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105

Frequently Asked Questions

What is the IUPAC name of 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene?
The IUPAC name of 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene (CID 157443069) is 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene.
What is the SMILES notation for 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene?
The canonical SMILES for 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene is c1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5N(c3ccccc3)c3ccccc3-4)N2c2ccccc2)cc1.
What is the InChIKey of 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene?
The InChIKey is YVVAYPSOVURTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29B2N3/c1-5-16-30(17-6-1)43-36-29-28-35-34-24-13-14-25-37(34)46(32-20-9-3-10-21-32)44-42(35)40(36)41-38(45(43)31-18-7-2-8-19-31)26-15-27-39(41)47(44)33-22-11-4-12-23-33/h1-29H.
What are the key properties of 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene?
2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene has a molecular weight of 597.34 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene is sourced from PubChem (CID 157443069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).