7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene

C32H17BN6 — CID 177109471

IUPAC7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4n4c5ccccc5nc14)B3c1cccc3c1n-2c1nc2ccccc2n31
InChIInChI=1S/C32H17BN6/c1-3-12-22-20(10-1)34-31-36(22)26-16-5-8-18-29(26)38(31)24-14-7-15-25-28(24)33(18)19-9-6-17-27-30(19)39(25)32-35-21-11-2-4-13-23(21)37(27)32/h1-17H
InChIKeyWBFHTWGDJBUYIC-UHFFFAOYSA-N
MW496.34 g/mol
LogP4.32
Rot. Bonds

About 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene

7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene (PubChem CID 177109471) has the molecular formula C32H17BN6 and a molecular weight of 496.34 g/mol. Its IUPAC name is 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene.

Molecular Properties

Compound Name7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
PubChem CID177109471
Molecular FormulaC32H17BN6
Molecular Weight496.34 g/mol
Exact Mass496.16
IUPAC Name7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene
SMILESc1cc2c3c(c1)-n1c4c(cccc4n4c5ccccc5nc14)B3c1cccc3c1n-2c1nc2ccccc2n31
InChIInChI=1S/C32H17BN6/c1-3-12-22-20(10-1)34-31-36(22)26-16-5-8-18-29(26)38(31)24-14-7-15-25-28(24)33(18)19-9-6-17-27-30(19)39(25)32-35-21-11-2-4-13-23(21)37(27)32/h1-17H
InChIKeyWBFHTWGDJBUYIC-UHFFFAOYSA-N
XLogP4.32
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene with MolForge

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Related Compounds

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CID 166586890
11-(benzimidazolo[1,2-a]benzimidazol-5-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
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CID 174141767
CID 174141767
5-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
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CID 165160516
8,16-bis(2,4,6-trimethylphenyl)-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10(23),11,13,16,18,20,22(24)-undecaene
CID 155714731
18-phenyl-24-oxa-2,9,11-triaza-18-boranonacyclo[17.13.2.02,10.03,8.011,34.012,17.022,33.023,31.025,30]tetratriaconta-1(33),3,5,7,9,12,14,16,19(34),20,22,25,27,29,31-pentadecaene
CID 163254377
5-[18-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]benzimidazolo[1,2-a]benzimidazole;5-(18-carbazol-9-yl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)benzimidazolo[1,2-a]benzimidazole;1-carbazol-9-yl-9-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)carbazole
CID 159692495
4-methyl-5-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 148761934
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
11-(1,2-diphenylimidazo[1,2-a]benzimidazol-4-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 170524087
5-dibenzofuran-1-ylbenzimidazolo[1,2-a]benzimidazole
CID 121420234

Frequently Asked Questions

What is the IUPAC name of 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene?
The IUPAC name of 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene (CID 177109471) is 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene.
What is the SMILES notation for 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene?
The canonical SMILES for 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene is c1cc2c3c(c1)-n1c4c(cccc4n4c5ccccc5nc14)B3c1cccc3c1n-2c1nc2ccccc2n31.
What is the InChIKey of 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene?
The InChIKey is WBFHTWGDJBUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17BN6/c1-3-12-22-20(10-1)34-31-36(22)26-16-5-8-18-29(26)38(31)24-14-7-15-25-28(24)33(18)19-9-6-17-27-30(19)39(25)32-35-21-11-2-4-13-23(21)37(27)32/h1-17H.
What are the key properties of 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene?
7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene has a molecular weight of 496.34 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,14,16,22,24,31-hexaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,8,10,12,14,17(37),18,20,23,25,27,29,32,34,36(38)-heptadecaene is sourced from PubChem (CID 177109471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).