2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene

C34H29BN2 — CID 171405954

IUPAC2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene
SMILESc1cc2c3c(c1)C1CCC4CCCCC4C1N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C34H29BN2/c1-2-9-21-20(8-1)18-19-25-24-12-6-14-27-34(24)37(32(21)25)30-17-7-16-29-31(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h3-7,10-17,20-21,25,32H,1-2,8-9,18-19H2
InChIKeyQUPSBHJFLQBHCC-UHFFFAOYSA-N
MW476.43 g/mol
LogP6.13
Rot. Bonds

About 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene

2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene (PubChem CID 171405954) has the molecular formula C34H29BN2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene.

Molecular Properties

Compound Name2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene
PubChem CID171405954
Molecular FormulaC34H29BN2
Molecular Weight476.43 g/mol
Exact Mass476.24
IUPAC Name2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene
SMILESc1cc2c3c(c1)C1CCC4CCCCC4C1N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C34H29BN2/c1-2-9-21-20(8-1)18-19-25-24-12-6-14-27-34(24)37(32(21)25)30-17-7-16-29-31(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h3-7,10-17,20-21,25,32H,1-2,8-9,18-19H2
InChIKeyQUPSBHJFLQBHCC-UHFFFAOYSA-N
XLogP6.13
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene 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

16-(5,6,6a,11a-tetrahydrobenzo[a]carbazol-11-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
CID 166015296
21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene
CID 166014702
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
28-carbazol-9-yl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2(57),3,5,7,9,11,13,15,17,19,21,23,26,28,30(55),32,34,36,38,40,42,44,46,48,50,52,54(56)-heptacosaene
CID 172522305
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
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
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
10,19-diphenyl-1,10,19,36-tetraza-27-boradodecacyclo[20.19.1.127,37.128,32.02,21.03,11.04,9.012,20.013,18.026,42.036,44.041,43]tetratetraconta-2,4,6,8,11,13,15,17,20,22,24,26(42),28(44),29,31,37,39,41(43)-octadecaene;9,15,35,41,61,67-hexaza-1,27,53-triborapentacosacyclo[60.16.1.12,6.19,28.110,14.115,22.135,54.136,40.141,48.167,74.07,60.08,33.016,21.034,59.042,47.066,79.068,73.026,85.027,86.032,84.052,82.053,83.058,81.061,87.078,80]heptaoctaconta-2(87),3,5,7,10,12,14(86),16,18,20,22,24,26(85),28(84),29,31,33,36,38,40(83),42,44,46,48,50,52(82),54(81),55,57,59,62,64,66(79),68,70,72,74,76,78(80)-nonatriacontaene;27-phenyl-4,10,27,36,42-pentaza-19,51-diboraheptadecacyclo[34.19.1.14,20.15,9.110,14.137,41.142,46.02,35.03,25.026,34.028,33.052,56.018,60.019,61.024,59.050,57.051,58]henhexaconta-1(55),2(35),3(25),5(61),6,8,14,16,18(60),20(59),21,23,26(34),28,30,32,37(58),38,40,46,48,50(57),52(56),53-tetracosaene
CID 160864678
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
CID 170535660
22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene
CID 174025881
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

Frequently Asked Questions

What is the IUPAC name of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene?
The IUPAC name of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene (CID 171405954) is 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene.
What is the SMILES notation for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene?
The canonical SMILES for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene is c1cc2c3c(c1)C1CCC4CCCCC4C1N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene?
The InChIKey is QUPSBHJFLQBHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2/c1-2-9-21-20(8-1)18-19-25-24-12-6-14-27-34(24)37(32(21)25)30-17-7-16-29-31(30)35(27)26-13-5-11-23-22-10-3-4-15-28(22)36(29)33(23)26/h3-7,10-17,20-21,25,32H,1-2,8-9,18-19H2.
What are the key properties of 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene?
2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene has a molecular weight of 476.43 g/mol, XLogP of 6.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.04,9.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,24,26,28,31(35),32-dodecaene is sourced from PubChem (CID 171405954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).