9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

C37H24BN — CID 163422950

IUPAC9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)Cc1ccccc1B2c1ccc(-c2ccc3c4ccccc4n4c5ccccc5c2c34)cc1
InChIInChI=1S/C37H24BN/c1-5-13-32-25(9-1)23-26-10-2-6-14-33(26)38(32)27-19-17-24(18-20-27)28-21-22-30-29-11-3-7-15-34(29)39-35-16-8-4-12-31(35)36(28)37(30)39/h1-22H,23H2
InChIKeyAKAOVXPZFNIZIW-UHFFFAOYSA-N
MW493.42 g/mol
LogP6.92
Rot. Bonds2

About 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene

9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 163422950) has the molecular formula C37H24BN and a molecular weight of 493.42 g/mol. Its IUPAC name is 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
PubChem CID163422950
Molecular FormulaC37H24BN
Molecular Weight493.42 g/mol
Exact Mass493.20
IUPAC Name9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
SMILESc1ccc2c(c1)Cc1ccccc1B2c1ccc(-c2ccc3c4ccccc4n4c5ccccc5c2c34)cc1
InChIInChI=1S/C37H24BN/c1-5-13-32-25(9-1)23-26-10-2-6-14-33(26)38(32)27-19-17-24(18-20-27)28-21-22-30-29-11-3-7-15-34(29)39-35-16-8-4-12-31(35)36(28)37(30)39/h1-22H,23H2
InChIKeyAKAOVXPZFNIZIW-UHFFFAOYSA-N
XLogP6.92
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139030
13,28-di(triphenylen-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
CID 138507009
1,5-diaza-25-boraundecacyclo[18.17.1.15,12.125,33.02,19.04,17.06,11.024,38.026,31.016,40.037,39]tetraconta-2,4(17),6,8,10,12(40),13,15,18,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139033
12-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681185
11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681186
N-(4-dibenzothiophen-1-ylphenyl)-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355148
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-yl)-15-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 168768228
4,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;5,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene;6,13-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
CID 160593076
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 166737588
9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 176880022
24-(5,5'-spirobi[benzo[b][1]benzosilole]-3-yl)-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 158554706
11-triphenylen-2-yl-8,15-diazaoctacyclo[13.12.3.02,7.08,28.09,14.016,21.022,30.025,29]triaconta-1(28),2,4,6,9(14),10,12,16,18,20,22(30),23,25(29),26-tetradecaene
CID 163653944

Frequently Asked Questions

What is the IUPAC name of 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 163422950) is 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)Cc1ccccc1B2c1ccc(-c2ccc3c4ccccc4n4c5ccccc5c2c34)cc1.
What is the InChIKey of 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
The InChIKey is AKAOVXPZFNIZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BN/c1-5-13-32-25(9-1)23-26-10-2-6-14-33(26)38(32)27-19-17-24(18-20-27)28-21-22-30-29-11-3-7-15-34(29)39-35-16-8-4-12-31(35)36(28)37(30)39/h1-22H,23H2.
What are the key properties of 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene?
9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 493.42 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(10H-benzo[b][1]benzoborinin-5-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 163422950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).