6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

C41H30BN3 — CID 162424597

IUPAC6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(C)n2c3c(cccc13)B1c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3N(C)c3cccc-2c31
InChIInChI=1S/C41H30BN3/c1-25-26(2)44-38-23-11-22-37-39(38)42(34-19-9-16-29(25)41(34)44)33-18-10-17-30(40(33)43(37)3)27-12-8-13-28(24-27)45-35-20-6-4-14-31(35)32-15-5-7-21-36(32)45/h4-24H,1-3H3
InChIKeyJNUIXUCJXYSTOF-UHFFFAOYSA-N
MW575.52 g/mol
LogP7.92
Rot. Bonds2

About 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 162424597) has the molecular formula C41H30BN3 and a molecular weight of 575.52 g/mol. Its IUPAC name is 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID162424597
Molecular FormulaC41H30BN3
Molecular Weight575.52 g/mol
Exact Mass575.25
IUPAC Name6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(C)n2c3c(cccc13)B1c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3N(C)c3cccc-2c31
InChIInChI=1S/C41H30BN3/c1-25-26(2)44-38-23-11-22-37-39(38)42(34-19-9-16-29(25)41(34)44)33-18-10-17-30(40(33)43(37)3)27-12-8-13-28(24-27)45-35-20-6-4-14-31(35)32-15-5-7-21-36(32)45/h4-24H,1-3H3
InChIKeyJNUIXUCJXYSTOF-UHFFFAOYSA-N
XLogP7.92
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 162424653
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
15,16-dimethyl-11-(4-phenylphenyl)-8-[4-(4-phenylphenyl)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 162424654
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
8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 155654627
18-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15(20),16,18,21(25),22-dodecaene
CID 157054042
21-[3-(7,8-dimethyl-23-phenyl-9,15,23-triaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17,19,21-undecaen-15-yl)phenyl]-7,8,15-triphenyl-23-oxa-9,15-diaza-1-boraheptacyclo[12.10.1.12,6.010,25.016,24.017,22.09,26]hexacosa-2(26),3,5,7,10(25),11,13,16(24),17(22),18,20-undecaene
CID 174097501
8-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]phenyl]-14-phenyl-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 155785588
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
8-[3-[3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-14-phenyl-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 155785744
50-(3-carbazol-9-ylphenyl)-36,42-diaza-54-borapentadecacyclo[34.18.1.137,41.142,49.02,15.03,8.09,14.017,55.018,35.020,33.021,26.027,32.043,48.053,56.054,57]heptapentaconta-1,3,5,7,9,11,13,15,17(55),18(35),19,21,23,25,27,29,31,33,37,39,41(57),43,45,47,49,51,53(56)-heptacosaene
CID 174134853
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 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (CID 162424597) is 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is Cc1c(C)n2c3c(cccc13)B1c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3N(C)c3cccc-2c31.
What is the InChIKey of 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is JNUIXUCJXYSTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BN3/c1-25-26(2)44-38-23-11-22-37-39(38)42(34-19-9-16-29(25)41(34)44)33-18-10-17-30(40(33)43(37)3)27-12-8-13-28(24-27)45-35-20-6-4-14-31(35)32-15-5-7-21-36(32)45/h4-24H,1-3H3.
What are the key properties of 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 575.52 g/mol, XLogP of 7.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 162424597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).