9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene

C38H28BN3 — CID 174083989

IUPAC9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene
SMILESC1=C2C(CCC1)c1cccc3c1N2c1cccc2c1B3c1c(n(-c3ccccc3)c3ccccc13)N2c1ccccc1
InChIInChI=1S/C38H28BN3/c1-3-13-25(14-4-1)40-32-22-10-8-18-29(32)35-38(40)41(26-15-5-2-6-16-26)33-23-12-24-34-36(33)39(35)30-20-11-19-28-27-17-7-9-21-31(27)42(34)37(28)30/h1-6,8,10-16,18-24,27H,7,9,17H2
InChIKeyXVKPSOBVBYXSPM-UHFFFAOYSA-N
MW537.48 g/mol
LogP7.55
Rot. Bonds2

About 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene

9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene (PubChem CID 174083989) has the molecular formula C38H28BN3 and a molecular weight of 537.48 g/mol. Its IUPAC name is 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene.

Molecular Properties

Compound Name9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene
PubChem CID174083989
Molecular FormulaC38H28BN3
Molecular Weight537.48 g/mol
Exact Mass537.24
IUPAC Name9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene
SMILESC1=C2C(CCC1)c1cccc3c1N2c1cccc2c1B3c1c(n(-c3ccccc3)c3ccccc13)N2c1ccccc1
InChIInChI=1S/C38H28BN3/c1-3-13-25(14-4-1)40-32-22-10-8-18-29(32)35-38(40)41(26-15-5-2-6-16-26)33-23-12-24-34-36(33)39(35)30-20-11-19-28-27-17-7-9-21-31(27)42(34)37(28)30/h1-6,8,10-16,18-24,27H,7,9,17H2
InChIKeyXVKPSOBVBYXSPM-UHFFFAOYSA-N
XLogP7.55
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 147056194
2-(1-methyl-5,6-diphenylindolo[2,3-b][1,4]benzazaborinin-11-yl)-N-phenylaniline
CID 174040546
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
CID 156863258
10,12,14-triphenyl-2-triphenylen-2-yl-10,12,14-triaza-2-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
CID 140795750
24-cyclohexa-1,5-dien-1-yl-12,12-dimethyl-16,18-diphenyl-16,18,24-triaza-1-boraoctacyclo[17.11.1.02,17.03,15.05,13.06,11.023,31.025,30]hentriaconta-2(17),3,5(13),6,8,10,14,19(31),20,22,25,27,29-tridecaene
CID 174036790
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
8,14-diphenyl-3,19-bis(9-phenylcarbazol-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317361
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
11-phenyl-9-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12,14,16(29),18,20,22,24,26,28(30)-tridecaene
CID 148705747

Frequently Asked Questions

What is the IUPAC name of 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene?
The IUPAC name of 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene (CID 174083989) is 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene.
What is the SMILES notation for 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene?
The canonical SMILES for 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene is C1=C2C(CCC1)c1cccc3c1N2c1cccc2c1B3c1c(n(-c3ccccc3)c3ccccc13)N2c1ccccc1.
What is the InChIKey of 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene?
The InChIKey is XVKPSOBVBYXSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BN3/c1-3-13-25(14-4-1)40-32-22-10-8-18-29(32)35-38(40)41(26-15-5-2-6-16-26)33-23-12-24-34-36(33)39(35)30-20-11-19-28-27-17-7-9-21-31(27)42(34)37(28)30/h1-6,8,10-16,18-24,27H,7,9,17H2.
What are the key properties of 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene?
9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene has a molecular weight of 537.48 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-diphenyl-9,11,17-triaza-1-boraoctacyclo[14.12.1.117,24.02,10.03,8.012,29.018,23.028,30]triaconta-2(10),3,5,7,12(29),13,15,18,24,26,28(30)-undecaene is sourced from PubChem (CID 174083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).