2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

C33H21NO3 — CID 122550432

IUPAC2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
SMILESOc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C33H21NO3/c35-20-10-12-22-18(16-20)8-14-28-30(22)32(31-23-13-11-21(36)17-19(23)9-15-29(31)37-28)26-6-3-5-25-24-4-1-2-7-27(24)34-33(25)26/h1-17,32,34-36H
InChIKeyFYZFGNCBTFKWEI-UHFFFAOYSA-N
MW479.54 g/mol
LogP8.32
Rot. Bonds1

About 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (PubChem CID 122550432) has the molecular formula C33H21NO3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.

Molecular Properties

Compound Name2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
PubChem CID122550432
Molecular FormulaC33H21NO3
Molecular Weight479.54 g/mol
Exact Mass479.15
IUPAC Name2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
SMILESOc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C33H21NO3/c35-20-10-12-22-18(16-20)8-14-28-30(22)32(31-23-13-11-21(36)17-19(23)9-15-29(31)37-28)26-6-3-5-25-24-4-1-2-7-27(24)34-33(25)26/h1-17,32,34-36H
InChIKeyFYZFGNCBTFKWEI-UHFFFAOYSA-N
XLogP8.32
TPSA65.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The IUPAC name of 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (CID 122550432) is 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.
What is the SMILES notation for 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The canonical SMILES for 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is Oc1ccc2c3c(ccc2c1)Oc1ccc2cc(O)ccc2c1C3c1cccc2c1[nH]c1ccccc12.
What is the InChIKey of 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The InChIKey is FYZFGNCBTFKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO3/c35-20-10-12-22-18(16-20)8-14-28-30(22)32(31-23-13-11-21(36)17-19(23)9-15-29(31)37-28)26-6-3-5-25-24-4-1-2-7-27(24)34-33(25)26/h1-17,32,34-36H.
What are the key properties of 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol has a molecular weight of 479.54 g/mol, XLogP of 8.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is sourced from PubChem (CID 122550432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).