10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene

C44H26BNO2 — CID 140848861

IUPAC10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2c3c4c(c5ccccc25)N(c2ccccc2)c2c5c(c(-c6ccccc6)c6ccccc26)Oc2cccc(c2B45)O3)cc1
InChIInChI=1S/C44H26BNO2/c1-4-15-27(16-5-1)36-30-21-10-12-23-32(30)41-39-43(36)47-34-25-14-26-35-38(34)45(39)40-42(46(41)29-19-8-3-9-20-29)33-24-13-11-22-31(33)37(44(40)48-35)28-17-6-2-7-18-28/h1-26H
InChIKeyUZKQHIUIIGUJLR-UHFFFAOYSA-N
MW611.51 g/mol
LogP9.84
Rot. Bonds3

About 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene

10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene (PubChem CID 140848861) has the molecular formula C44H26BNO2 and a molecular weight of 611.51 g/mol. Its IUPAC name is 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
PubChem CID140848861
Molecular FormulaC44H26BNO2
Molecular Weight611.51 g/mol
Exact Mass611.21
IUPAC Name10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
SMILESc1ccc(-c2c3c4c(c5ccccc25)N(c2ccccc2)c2c5c(c(-c6ccccc6)c6ccccc26)Oc2cccc(c2B45)O3)cc1
InChIInChI=1S/C44H26BNO2/c1-4-15-27(16-5-1)36-30-21-10-12-23-32(30)41-39-43(36)47-34-25-14-26-35-38(34)45(39)40-42(46(41)29-19-8-3-9-20-29)33-24-13-11-22-31(33)37(44(40)48-35)28-17-6-2-7-18-28/h1-26H
InChIKeyUZKQHIUIIGUJLR-UHFFFAOYSA-N
XLogP9.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene?
The IUPAC name of 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene (CID 140848861) is 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene.
What is the SMILES notation for 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene?
The canonical SMILES for 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene is c1ccc(-c2c3c4c(c5ccccc25)N(c2ccccc2)c2c5c(c(-c6ccccc6)c6ccccc26)Oc2cccc(c2B45)O3)cc1.
What is the InChIKey of 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene?
The InChIKey is UZKQHIUIIGUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26BNO2/c1-4-15-27(16-5-1)36-30-21-10-12-23-32(30)41-39-43(36)47-34-25-14-26-35-38(34)45(39)40-42(46(41)29-19-8-3-9-20-29)33-24-13-11-22-31(33)37(44(40)48-35)28-17-6-2-7-18-28/h1-26H.
What are the key properties of 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene?
10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene has a molecular weight of 611.51 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20,30-triphenyl-12,18-dioxa-30-aza-1-boraoctacyclo[15.11.1.13,27.02,11.04,9.013,29.019,28.021,26]triaconta-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene is sourced from PubChem (CID 140848861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).