2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine

C45H31BN2O2 — CID 147230529

IUPAC2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2cc3c4c(c2)-c2ccccc2OB4Oc2ccccc2-3)c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C45H31BN2O2/c1-45(2)36-17-7-10-20-40(36)48(41-24-23-28(27-37(41)45)47-38-18-8-3-13-30(38)31-14-4-9-19-39(31)47)29-25-34-32-15-5-11-21-42(32)49-46-44(34)35(26-29)33-16-6-12-22-43(33)50-46/h3-27H,1-2H3
InChIKeyCIVDTOCXAIJIEQ-UHFFFAOYSA-N
MW642.57 g/mol
LogP10.71
Rot. Bonds2

About 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine

2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine (PubChem CID 147230529) has the molecular formula C45H31BN2O2 and a molecular weight of 642.57 g/mol. Its IUPAC name is 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine.

Molecular Properties

Compound Name2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine
PubChem CID147230529
Molecular FormulaC45H31BN2O2
Molecular Weight642.57 g/mol
Exact Mass642.25
IUPAC Name2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine
SMILESCC1(C)c2ccccc2N(c2cc3c4c(c2)-c2ccccc2OB4Oc2ccccc2-3)c2ccc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C45H31BN2O2/c1-45(2)36-17-7-10-20-40(36)48(41-24-23-28(27-37(41)45)47-38-18-8-3-13-30(38)31-14-4-9-19-39(31)47)29-25-34-32-15-5-11-21-42(32)49-46-44(34)35(26-29)33-16-6-12-22-43(33)50-46/h3-27H,1-2H3
InChIKeyCIVDTOCXAIJIEQ-UHFFFAOYSA-N
XLogP10.71
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine?
The IUPAC name of 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine (CID 147230529) is 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine.
What is the SMILES notation for 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine?
The canonical SMILES for 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine is CC1(C)c2ccccc2N(c2cc3c4c(c2)-c2ccccc2OB4Oc2ccccc2-3)c2ccc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine?
The InChIKey is CIVDTOCXAIJIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31BN2O2/c1-45(2)36-17-7-10-20-40(36)48(41-24-23-28(27-37(41)45)47-38-18-8-3-13-30(38)31-14-4-9-19-39(31)47)29-25-34-32-15-5-11-21-42(32)49-46-44(34)35(26-29)33-16-6-12-22-43(33)50-46/h3-27H,1-2H3.
What are the key properties of 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine?
2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine has a molecular weight of 642.57 g/mol, XLogP of 10.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-10-(2,20-dioxa-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-11-yl)-9,9-dimethylacridine is sourced from PubChem (CID 147230529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).