17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

C48H28BN3O2 — CID 123793715

IUPAC17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1cc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)cc2c1B3c1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C48H28BN3O2/c1-3-15-36-32(11-1)33-12-2-4-16-37(33)50(36)31-25-23-29(24-26-31)30-27-40-46-41(28-30)52-39-18-6-8-20-43(39)54-45-22-10-14-35(48(45)52)49(46)34-13-9-21-44-47(34)51(40)38-17-5-7-19-42(38)53-44/h1-28H
InChIKeyPTNZQTOFCVGOJS-UHFFFAOYSA-N
MW689.58 g/mol
LogP10.74
Rot. Bonds2

About 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (PubChem CID 123793715) has the molecular formula C48H28BN3O2 and a molecular weight of 689.58 g/mol. Its IUPAC name is 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

Compound Name17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
PubChem CID123793715
Molecular FormulaC48H28BN3O2
Molecular Weight689.58 g/mol
Exact Mass689.23
IUPAC Name17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1cc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)cc2c1B3c1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C48H28BN3O2/c1-3-15-36-32(11-1)33-12-2-4-16-37(33)50(36)31-25-23-29(24-26-31)30-27-40-46-41(28-30)52-39-18-6-8-20-43(39)54-45-22-10-14-35(48(45)52)49(46)34-13-9-21-44-47(34)51(40)38-17-5-7-19-42(38)53-44/h1-28H
InChIKeyPTNZQTOFCVGOJS-UHFFFAOYSA-N
XLogP10.74
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.58
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?
The IUPAC name of 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (CID 123793715) is 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.
What is the SMILES notation for 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?
The canonical SMILES for 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is c1ccc2c(c1)Oc1cccc3c1N2c1cc(-c2ccc(-n4c5ccccc5c5ccccc54)cc2)cc2c1B3c1cccc3c1N2c1ccccc1O3.
What is the InChIKey of 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?
The InChIKey is PTNZQTOFCVGOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BN3O2/c1-3-15-36-32(11-1)33-12-2-4-16-37(33)50(36)31-25-23-29(24-26-31)30-27-40-46-41(28-30)52-39-18-6-8-20-43(39)54-45-22-10-14-35(48(45)52)49(46)34-13-9-21-44-47(34)51(40)38-17-5-7-19-42(38)53-44/h1-28H.
What are the key properties of 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?
17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 689.58 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-carbazol-9-ylphenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 123793715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).