5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C49H31BO2S — CID 174112050

IUPAC5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7ccccc7)cc6)cccc45)cc3)cc3c1B2c1ccccc1O3
InChIInChI=1S/C49H31BO2S/c1-30-17-26-42-44(27-30)52-46-29-36(28-45-47(46)50(42)41-15-5-6-16-43(41)51-45)33-20-24-35(25-21-33)38-12-8-14-40-39-13-7-11-37(48(39)53-49(38)40)34-22-18-32(19-23-34)31-9-3-2-4-10-31/h2-29H,1H3
InChIKeyCDPOTMLIDHQSPB-UHFFFAOYSA-N
MW694.66 g/mol
LogP11.76
Rot. Bonds4

About 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 174112050) has the molecular formula C49H31BO2S and a molecular weight of 694.66 g/mol. Its IUPAC name is 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
PubChem CID174112050
Molecular FormulaC49H31BO2S
Molecular Weight694.66 g/mol
Exact Mass694.21
IUPAC Name5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
SMILESCc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7ccccc7)cc6)cccc45)cc3)cc3c1B2c1ccccc1O3
InChIInChI=1S/C49H31BO2S/c1-30-17-26-42-44(27-30)52-46-29-36(28-45-47(46)50(42)41-15-5-6-16-43(41)51-45)33-20-24-35(25-21-33)38-12-8-14-40-39-13-7-11-37(48(39)53-49(38)40)34-22-18-32(19-23-34)31-9-3-2-4-10-31/h2-29H,1H3
InChIKeyCDPOTMLIDHQSPB-UHFFFAOYSA-N
XLogP11.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 123436413
11-[4-(10-phenylanthracen-9-yl)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 158344180
11-[4-(8,9-dihydrodibenzothiophen-4-yl)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 169038040
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
5,11-bis(10-phenylanthracen-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),15,17,19-nonaene
CID 161009582
11-[2-[2-[2-(2-phenylphenyl)phenyl]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 153293300
5-phenyl-17-(10-phenylanthracen-9-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-nonaene
CID 159640371
11-[2-[10-(3-phenylphenyl)anthracen-9-yl]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 154590860
18-methyl-5-phenyl-8-oxa-14-thia-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 144879617
1,3-diphenoxybenzene;5-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159963957
4-[2-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 154590975
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 174112050) is 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is Cc1ccc2c(c1)Oc1cc(-c3ccc(-c4cccc5c4sc4c(-c6ccc(-c7ccccc7)cc6)cccc45)cc3)cc3c1B2c1ccccc1O3.
What is the InChIKey of 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
The InChIKey is CDPOTMLIDHQSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BO2S/c1-30-17-26-42-44(27-30)52-46-29-36(28-45-47(46)50(42)41-15-5-6-16-43(41)51-45)33-20-24-35(25-21-33)38-12-8-14-40-39-13-7-11-37(48(39)53-49(38)40)34-22-18-32(19-23-34)31-9-3-2-4-10-31/h2-29H,1H3.
What are the key properties of 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?
5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 694.66 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-[4-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 174112050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).