9-[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-yloxy)phenyl]-3,6-diphenylcarbazole

C48H30BNO3 — CID 169059143

IUPAC9-[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-yloxy)phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2Oc2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc1
InChIInChI=1S/C48H30BNO3/c1-3-13-31(14-4-1)33-23-25-40-36(27-33)37-28-34(32-15-5-2-6-16-32)24-26-41(37)50(40)42-19-9-12-22-45(42)51-35-29-46-48-47(30-35)53-44-21-11-8-18-39(44)49(48)38-17-7-10-20-43(38)52-46/h1-30H
InChIKeyIYFXCSOUIMCNNO-UHFFFAOYSA-N
MW679.58 g/mol
LogP10.64
Rot. Bonds5

About 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole

9-[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-yloxy)phenyl]-3,6-diphenylcarbazole (PubChem CID 169059143) has the molecular formula C48H30BNO3 and a molecular weight of 679.58 g/mol. Its IUPAC name is 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

Compound Name9-[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-yloxy)phenyl]-3,6-diphenylcarbazole
PubChem CID169059143
Molecular FormulaC48H30BNO3
Molecular Weight679.58 g/mol
Exact Mass679.23
IUPAC Name9-[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-yloxy)phenyl]-3,6-diphenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2Oc2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc1
InChIInChI=1S/C48H30BNO3/c1-3-13-31(14-4-1)33-23-25-40-36(27-33)37-28-34(32-15-5-2-6-16-32)24-26-41(37)50(40)42-19-9-12-22-45(42)51-35-29-46-48-47(30-35)53-44-21-11-8-18-39(44)49(48)38-17-7-10-20-43(38)52-46/h1-30H
InChIKeyIYFXCSOUIMCNNO-UHFFFAOYSA-N
XLogP10.64
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.58
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole with MolForge

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Related Compounds

3-[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)carbazol-3-yl]-9-phenylcarbazole
CID 123773777
6,11,18,24-tetraphenyl-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 155637211
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-(10-phenylanthracen-9-yl)carbazole
CID 171783235
4,24-diphenyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,23,26-dodecaene
CID 163582926
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
24-methyl-6,11,18-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 155637153
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-[9-[8-(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)-9H-fluoren-1-yl]carbazol-3-yl]-9-phenylcarbazole
CID 157229126
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
17-phenyl-6,11-bis(2,4,6-trimethylphenyl)-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 155637107
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-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-nonaene
CID 153293280
6,11-diphenyl-17-(2,4,6-trimethylphenyl)-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 155637163

Frequently Asked Questions

What is the IUPAC name of 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole?
The IUPAC name of 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole (CID 169059143) is 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole.
What is the SMILES notation for 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole?
The canonical SMILES for 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccccc2Oc2cc3c4c(c2)Oc2ccccc2B4c2ccccc2O3)cc1.
What is the InChIKey of 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole?
The InChIKey is IYFXCSOUIMCNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BNO3/c1-3-13-31(14-4-1)33-23-25-40-36(27-33)37-28-34(32-15-5-2-6-16-32)24-26-41(37)50(40)42-19-9-12-22-45(42)51-35-29-46-48-47(30-35)53-44-21-11-8-18-39(44)49(48)38-17-7-10-20-43(38)52-46/h1-30H.
What are the key properties of 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole?
9-[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-yloxy)phenyl]-3,6-diphenylcarbazole has a molecular weight of 679.58 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[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-yloxy)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 169059143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).