9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole

C40H30BNO2 — CID 144878995

IUPAC9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)B1c3cc(C)ccc3Oc3cc(-c4cccc(-n5c6ccc(C)cc6c6cc(C)ccc65)c4)cc(c31)O2
InChIInChI=1S/C40H30BNO2/c1-23-8-12-34-30(16-23)31-17-24(2)9-13-35(31)42(34)29-7-5-6-27(20-29)28-21-38-40-39(22-28)44-37-15-11-26(4)19-33(37)41(40)32-18-25(3)10-14-36(32)43-38/h5-22H,1-4H3
InChIKeySWARIHLLALBSQO-UHFFFAOYSA-N
MW567.50 g/mol
LogP8.41
Rot. Bonds2

About 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole

9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole (PubChem CID 144878995) has the molecular formula C40H30BNO2 and a molecular weight of 567.50 g/mol. Its IUPAC name is 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole
PubChem CID144878995
Molecular FormulaC40H30BNO2
Molecular Weight567.50 g/mol
Exact Mass567.24
IUPAC Name9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)B1c3cc(C)ccc3Oc3cc(-c4cccc(-n5c6ccc(C)cc6c6cc(C)ccc65)c4)cc(c31)O2
InChIInChI=1S/C40H30BNO2/c1-23-8-12-34-30(16-23)31-17-24(2)9-13-35(31)42(34)29-7-5-6-27(20-29)28-21-38-40-39(22-28)44-37-15-11-26(4)19-33(37)41(40)32-18-25(3)10-14-36(32)43-38/h5-22H,1-4H3
InChIKeySWARIHLLALBSQO-UHFFFAOYSA-N
XLogP8.41
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole with MolForge

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Related Compounds

9-[17-(3,6-dimethylcarbazol-9-yl)-11-phenyl-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-5-yl]-3,6-dimethylcarbazole
CID 144879634
9-[3-(4,18-diphenyl-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-11-yl)phenyl]carbazole
CID 144878708
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)-3,6-dimethylcarbazole
CID 163727345
9-[4-(5,17-dimethyl-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-11-yl)-3-methylphenyl]-3,6-dimethylcarbazole
CID 144879672
2-(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)-9-phenylcarbazole;3-(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)-9-phenylcarbazole;4,18-diphenyl-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-nonaene;5,17-diphenyl-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-nonaene
CID 159745329
11,18,25-triphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5,7,9,13,16,18,20(35),22,24(32),26,28,30,33-pentadecaene
CID 144878752
11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
CID 159822975
7,11,25,29-tetraphenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene
CID 144879372
3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole
CID 140728738
24-methyl-6,11,17-triphenyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637364
17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-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-5-amine
CID 158320324
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)-1-(3-methylcarbazol-9-yl)carbazole
CID 174112037

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole?
The IUPAC name of 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole (CID 144878995) is 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole.
What is the SMILES notation for 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole?
The canonical SMILES for 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole is Cc1ccc2c(c1)B1c3cc(C)ccc3Oc3cc(-c4cccc(-n5c6ccc(C)cc6c6cc(C)ccc65)c4)cc(c31)O2.
What is the InChIKey of 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole?
The InChIKey is SWARIHLLALBSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BNO2/c1-23-8-12-34-30(16-23)31-17-24(2)9-13-35(31)42(34)29-7-5-6-27(20-29)28-21-38-40-39(22-28)44-37-15-11-26(4)19-33(37)41(40)32-18-25(3)10-14-36(32)43-38/h5-22H,1-4H3.
What are the key properties of 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole?
9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole has a molecular weight of 567.50 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,18-dimethyl-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-11-yl)phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 144878995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).