3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene

C38H26BN3 — CID 174036250

IUPAC3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
SMILESC1=Cc2c(n3c4c5c(ccc24)N(c2ccccc2)c2c(n(-c4ccccc4)c4ccccc24)B5c2ccccc2-3)CC1
InChIInChI=1S/C38H26BN3/c1-3-13-25(14-4-1)40-34-24-23-28-27-17-7-10-20-31(27)42-33-22-12-9-19-30(33)39(35(34)36(28)42)38-37(40)29-18-8-11-21-32(29)41(38)26-15-5-2-6-16-26/h1-9,11-19,21-24H,10,20H2
InChIKeyGASFVIGDFVBTQF-UHFFFAOYSA-N
MW535.46 g/mol
LogP7.15
Rot. Bonds2

About 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene

3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene (PubChem CID 174036250) has the molecular formula C38H26BN3 and a molecular weight of 535.46 g/mol. Its IUPAC name is 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene.

Molecular Properties

Compound Name3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
PubChem CID174036250
Molecular FormulaC38H26BN3
Molecular Weight535.46 g/mol
Exact Mass535.22
IUPAC Name3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
SMILESC1=Cc2c(n3c4c5c(ccc24)N(c2ccccc2)c2c(n(-c4ccccc4)c4ccccc24)B5c2ccccc2-3)CC1
InChIInChI=1S/C38H26BN3/c1-3-13-25(14-4-1)40-34-24-23-28-27-17-7-10-20-31(27)42-33-22-12-9-19-30(33)39(35(34)36(28)42)38-37(40)29-18-8-11-21-32(29)41(38)26-15-5-2-6-16-26/h1-9,11-19,21-24H,10,20H2
InChIKeyGASFVIGDFVBTQF-UHFFFAOYSA-N
XLogP7.15
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene with MolForge

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Related Compounds

3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene
CID 174104871
11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 147780516
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
4,15-diphenyl-4,15,24-triazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.018,23]heptacosa-1(16),2(14),3(11),5(10),8,12,17(25),18,20,22,26-undecaen-24-amine
CID 163490862
5-phenyl-7,8-dihydro-6H-cyclohepta[b]indole
CID 143532296
8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene
CID 168754095
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162025396
[4-(1,2-dihydrocarbazol-9-yl)phenyl]boronic acid
CID 154692123
9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997

Frequently Asked Questions

What is the IUPAC name of 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene?
The IUPAC name of 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene (CID 174036250) is 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene.
What is the SMILES notation for 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene?
The canonical SMILES for 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene is C1=Cc2c(n3c4c5c(ccc24)N(c2ccccc2)c2c(n(-c4ccccc4)c4ccccc24)B5c2ccccc2-3)CC1.
What is the InChIKey of 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene?
The InChIKey is GASFVIGDFVBTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN3/c1-3-13-25(14-4-1)40-34-24-23-28-27-17-7-10-20-31(27)42-33-22-12-9-19-30(33)39(35(34)36(28)42)38-37(40)29-18-8-11-21-32(29)41(38)26-15-5-2-6-16-26/h1-9,11-19,21-24H,10,20H2.
What are the key properties of 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene?
3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene has a molecular weight of 535.46 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene is sourced from PubChem (CID 174036250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).