9-[2-(6,16-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-methylcarbazole

C39H28BNO2 — CID 174181982

IUPAC9-[2-(6,16-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-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cc2c3c(c1)Oc1c(C)cccc1B3c1cccc(C)c1O2
InChIInChI=1S/C39H28BNO2/c1-23-18-19-34-29(20-23)28-13-5-7-17-33(28)41(34)32-16-6-4-12-27(32)26-21-35-37-36(22-26)43-39-25(3)11-9-15-31(39)40(37)30-14-8-10-24(2)38(30)42-35/h4-22H,1-3H3
InChIKeyIHIIGNPXDFPQTI-UHFFFAOYSA-N
MW553.47 g/mol
LogP8.10
Rot. Bonds2

About 9-[2-(6,16-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-methylcarbazole

9-[2-(6,16-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-methylcarbazole (PubChem CID 174181982) has the molecular formula C39H28BNO2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 9-[2-(6,16-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-methylcarbazole.

Molecular Properties

Compound Name9-[2-(6,16-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-methylcarbazole
PubChem CID174181982
Molecular FormulaC39H28BNO2
Molecular Weight553.47 g/mol
Exact Mass553.22
IUPAC Name9-[2-(6,16-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-methylcarbazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cc2c3c(c1)Oc1c(C)cccc1B3c1cccc(C)c1O2
InChIInChI=1S/C39H28BNO2/c1-23-18-19-34-29(20-23)28-13-5-7-17-33(28)41(34)32-16-6-4-12-27(32)26-21-35-37-36(22-26)43-39-25(3)11-9-15-31(39)40(37)30-14-8-10-24(2)38(30)42-35/h4-22H,1-3H3
InChIKeyIHIIGNPXDFPQTI-UHFFFAOYSA-N
XLogP8.10
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[2-(6,16-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-methylcarbazole with MolForge

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Related Compounds

3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
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
10-[2-(3-methylcarbazol-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-11-carbonitrile
CID 174148246
3-carbazol-9-yl-9-[6-(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)dibenzofuran-4-yl]carbazole
CID 156678273
11-carbazol-9-yl-16-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-10-carbonitrile
CID 174148317
9-(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-nonaen-6-yl)carbazole
CID 160608375
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
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
9-[4-[5,17-bis(2-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-11-yl]phenyl]carbazole
CID 146861203
9-[4-(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),15,17,19-nonaen-6-yl)phenyl]carbazole
CID 123573713
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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(6,16-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-methylcarbazole?
The IUPAC name of 9-[2-(6,16-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-methylcarbazole (CID 174181982) is 9-[2-(6,16-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-methylcarbazole.
What is the SMILES notation for 9-[2-(6,16-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-methylcarbazole?
The canonical SMILES for 9-[2-(6,16-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-methylcarbazole is Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1cc2c3c(c1)Oc1c(C)cccc1B3c1cccc(C)c1O2.
What is the InChIKey of 9-[2-(6,16-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-methylcarbazole?
The InChIKey is IHIIGNPXDFPQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28BNO2/c1-23-18-19-34-29(20-23)28-13-5-7-17-33(28)41(34)32-16-6-4-12-27(32)26-21-35-37-36(22-26)43-39-25(3)11-9-15-31(39)40(37)30-14-8-10-24(2)38(30)42-35/h4-22H,1-3H3.
What are the key properties of 9-[2-(6,16-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-methylcarbazole?
9-[2-(6,16-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-methylcarbazole has a molecular weight of 553.47 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(6,16-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-methylcarbazole is sourced from PubChem (CID 174181982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).