3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one

C38H23N3O — CID 171606293

IUPAC3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one
SMILESO=c1c2ccccc2nc2n1C1C(c3ccccc3-2)c2ccccc2N1c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C38H23N3O/c42-38-28-14-5-7-18-31(28)39-36-27-13-4-3-12-25(27)35-30-15-6-8-19-32(30)40(37(35)41(36)38)33-21-20-26-23-11-2-1-10-22(23)24-16-9-17-29(33)34(24)26/h1-21,35,37H
InChIKeyCTSZLWCQSZEQHZ-UHFFFAOYSA-N
MW537.62 g/mol
LogP8.66
Rot. Bonds1

About 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one

3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one (PubChem CID 171606293) has the molecular formula C38H23N3O and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one.

Molecular Properties

Compound Name3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one
PubChem CID171606293
Molecular FormulaC38H23N3O
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Name3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one
SMILESO=c1c2ccccc2nc2n1C1C(c3ccccc3-2)c2ccccc2N1c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C38H23N3O/c42-38-28-14-5-7-18-31(28)39-36-27-13-4-3-12-25(27)35-30-15-6-8-19-32(30)40(37(35)41(36)38)33-21-20-26-23-11-2-1-10-22(23)24-16-9-17-29(33)34(24)26/h1-21,35,37H
InChIKeyCTSZLWCQSZEQHZ-UHFFFAOYSA-N
XLogP8.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one?
The IUPAC name of 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one (CID 171606293) is 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one.
What is the SMILES notation for 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one?
The canonical SMILES for 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one is O=c1c2ccccc2nc2n1C1C(c3ccccc3-2)c2ccccc2N1c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one?
The InChIKey is CTSZLWCQSZEQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O/c42-38-28-14-5-7-18-31(28)39-36-27-13-4-3-12-25(27)35-30-15-6-8-19-32(30)40(37(35)41(36)38)33-21-20-26-23-11-2-1-10-22(23)24-16-9-17-29(33)34(24)26/h1-21,35,37H.
What are the key properties of 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one?
3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one has a molecular weight of 537.62 g/mol, XLogP of 8.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoranthen-3-yl-1,3,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-4,6,8,11,13,15,17,19,21,23-decaen-25-one is sourced from PubChem (CID 171606293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).