22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene

C40H25N — CID 154986217

IUPAC22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene
SMILESC1=c2ccc3ccc4c(ccc5c4c4ccccc4n5-c4ccc5c6c(cccc46)-c4ccccc4-5)c3c2=CCC1
InChIInChI=1S/C40H25N/c1-2-9-26-24(8-1)16-17-25-18-19-32-31(38(25)26)21-23-37-40(32)34-12-5-6-15-35(34)41(37)36-22-20-30-28-11-4-3-10-27(28)29-13-7-14-33(36)39(29)30/h3-23H,1-2H2
InChIKeyTVHQSLYENLYMRL-UHFFFAOYSA-N
MW519.65 g/mol
LogP9.25
Rot. Bonds1

About 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene

22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene (PubChem CID 154986217) has the molecular formula C40H25N and a molecular weight of 519.65 g/mol. Its IUPAC name is 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene.

Molecular Properties

Compound Name22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene
PubChem CID154986217
Molecular FormulaC40H25N
Molecular Weight519.65 g/mol
Exact Mass519.20
IUPAC Name22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene
SMILESC1=c2ccc3ccc4c(ccc5c4c4ccccc4n5-c4ccc5c6c(cccc46)-c4ccccc4-5)c3c2=CCC1
InChIInChI=1S/C40H25N/c1-2-9-26-24(8-1)16-17-25-18-19-32-31(38(25)26)21-23-37-40(32)34-12-5-6-15-35(34)41(37)36-22-20-30-28-11-4-3-10-27(28)29-13-7-14-33(36)39(29)30/h3-23H,1-2H2
InChIKeyTVHQSLYENLYMRL-UHFFFAOYSA-N
XLogP9.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene with MolForge

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Related Compounds

6-fluoranthen-3-yl-6-azaheptacyclo[15.12.0.02,14.05,13.07,12.018,23.024,29]nonacosa-1(17),2(14),3,5(13),7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 154597967
6,24-di(fluoranthen-3-yl)-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736477
9-fluoranthen-3-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146341837
2,3-di(carbazol-9-yl)-9-fluoranthen-3-ylcarbazole
CID 121475489
9-(4-fluoranthen-3-ylnaphthalen-1-yl)-15,15-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118580972
7-fluoranthen-3-yl-10-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 137420887
9-(9-tert-butylfluoranthen-3-yl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146341830
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-11-azahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaene
CID 118580861
3-(9-fluoranthen-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 71291323
30-(6,7-dihydronaphthalen-1-yl)-16-naphthalen-1-yl-16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.06,11.019,24.025,29]triaconta-1(28),2(15),3(12),4,6,8,10,13,17,19,23,25(29),26-tridecaene
CID 89300990
2-(9-fluoranthen-3-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole;7-fluoranthen-3-yl-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 159351866
5-fluoranthen-3-ylbenzo[b]carbazole;7-(3-fluoranthen-8-ylphenyl)benzo[c]carbazole;7-(4-fluoranthen-8-ylphenyl)benzo[c]carbazole
CID 162167913

Frequently Asked Questions

What is the IUPAC name of 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene?
The IUPAC name of 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene (CID 154986217) is 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene.
What is the SMILES notation for 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene?
The canonical SMILES for 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene is C1=c2ccc3ccc4c(ccc5c4c4ccccc4n5-c4ccc5c6c(cccc46)-c4ccccc4-5)c3c2=CCC1.
What is the InChIKey of 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene?
The InChIKey is TVHQSLYENLYMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N/c1-2-9-26-24(8-1)16-17-25-18-19-32-31(38(25)26)21-23-37-40(32)34-12-5-6-15-35(34)41(37)36-22-20-30-28-11-4-3-10-27(28)29-13-7-14-33(36)39(29)30/h3-23H,1-2H2.
What are the key properties of 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene?
22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene has a molecular weight of 519.65 g/mol, XLogP of 9.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoranthen-3-yl-22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,7,9,12,15(23),16,18,20,24-undecaene is sourced from PubChem (CID 154986217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).