14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C44H25N3 — CID 71230255

IUPAC14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2nc4ccccc4cc2c2nc4ccccc4n32)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1
InChIInChI=1S/C44H25N3/c1-4-16-38-29(9-1)25-37-43(45-38)36-24-27(19-22-40(36)47-41-18-6-5-17-39(41)46-44(37)47)26-10-7-11-28(23-26)30-20-21-35-32-13-3-2-12-31(32)34-15-8-14-33(30)42(34)35/h1-25H
InChIKeyHQTKCGCXXBSNMB-UHFFFAOYSA-N
MW595.71 g/mol
LogP11.48
Rot. Bonds2

About 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 71230255) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
PubChem CID71230255
Molecular FormulaC44H25N3
Molecular Weight595.71 g/mol
Exact Mass595.20
IUPAC Name14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
SMILESc1cc(-c2ccc3c(c2)c2nc4ccccc4cc2c2nc4ccccc4n32)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1
InChIInChI=1S/C44H25N3/c1-4-16-38-29(9-1)25-37-43(45-38)36-24-27(19-22-40(36)47-41-18-6-5-17-39(41)46-44(37)47)26-10-7-11-28(23-26)30-20-21-35-32-13-3-2-12-31(32)34-15-8-14-33(30)42(34)35/h1-25H
InChIKeyHQTKCGCXXBSNMB-UHFFFAOYSA-N
XLogP11.48
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Related Compounds

14-(4-carbazol-9-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230261
14-(9,9-dimethylfluoren-2-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 71230280
10-naphthalen-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038272
13-phenanthren-9-yl-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 89392148
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
14-(3-dibenzothiophen-4-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-(4-dibenzothiophen-2-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene;14-[4-(9-phenylcarbazol-3-yl)phenyl]-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 157268753
13-(10-naphthalen-1-ylanthracen-9-yl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 89392139
5-pyren-1-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58038275
5-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037642
4-(4-perylen-3-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 58037841
11-(3-benzo[a]acridin-5-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 164805887
11-(3-pyren-4-ylphenyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 88859471

Frequently Asked Questions

What is the IUPAC name of 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 71230255) is 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is c1cc(-c2ccc3c(c2)c2nc4ccccc4cc2c2nc4ccccc4n32)cc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c1.
What is the InChIKey of 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is HQTKCGCXXBSNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c1-4-16-38-29(9-1)25-37-43(45-38)36-24-27(19-22-40(36)47-41-18-6-5-17-39(41)46-44(37)47)26-10-7-11-28(23-26)30-20-21-35-32-13-3-2-12-31(32)34-15-8-14-33(30)42(34)35/h1-25H.
What are the key properties of 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?
14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 595.71 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-fluoranthen-3-ylphenyl)-3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 71230255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).