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

C44H25N — CID 154597967

IUPAC6-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
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6ccc7c8ccccc8c8ccccc8c7c6ccc54)ccc-2c13
InChIInChI=1S/C44H25N/c1-2-12-28-26(10-1)27-11-5-6-15-31(27)42-33(28)20-21-36-35(42)23-25-41-44(36)38-16-7-8-19-39(38)45(41)40-24-22-34-30-14-4-3-13-29(30)32-17-9-18-37(40)43(32)34/h1-25H
InChIKeyCJSKWKLVNNXDQY-UHFFFAOYSA-N
MW567.69 g/mol
LogP12.20
Rot. Bonds1

About 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

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 (PubChem CID 154597967) has the molecular formula C44H25N and a molecular weight of 567.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID154597967
Molecular FormulaC44H25N
Molecular Weight567.69 g/mol
Exact Mass567.20
IUPAC Name6-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
SMILESc1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6ccc7c8ccccc8c8ccccc8c7c6ccc54)ccc-2c13
InChIInChI=1S/C44H25N/c1-2-12-28-26(10-1)27-11-5-6-15-31(27)42-33(28)20-21-36-35(42)23-25-41-44(36)38-16-7-8-19-39(38)45(41)40-24-22-34-30-14-4-3-13-29(30)32-17-9-18-37(40)43(32)34/h1-25H
InChIKeyCJSKWKLVNNXDQY-UHFFFAOYSA-N
XLogP12.20
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-(9-fluoranthen-3-ylcarbazol-3-yl)-9-phenylcarbazole
CID 71291323
2-(9-fluoranthen-3-ylcarbazol-3-yl)-9-phenylcarbazole;2-[9-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-2-yl)-9-triphenylen-2-ylcarbazole
CID 161056852
9-phenyl-4-[10-(9-phenylcarbazol-4-yl)perylen-3-yl]carbazole
CID 171428659
10-fluoranthen-3-yl-15-(4-phenylphenyl)-24-oxa-10,15-diazaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4,6,8,12,17(25),18,20,22,26-dodecaene
CID 126679257
22-fluoranthen-3-yl-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 135212714
4-(4-fluoranthen-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 122434619
7-fluoranthen-3-yl-10-(7-phenylbenzo[c]carbazol-10-yl)benzo[c]carbazole
CID 137420887

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)-c1cccc3c(-n4c5ccccc5c5c6ccc7c8ccccc8c8ccccc8c7c6ccc54)ccc-2c13.
What is the InChIKey of 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?
The InChIKey is CJSKWKLVNNXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N/c1-2-12-28-26(10-1)27-11-5-6-15-31(27)42-33(28)20-21-36-35(42)23-25-41-44(36)38-16-7-8-19-39(38)45(41)40-24-22-34-30-14-4-3-13-29(30)32-17-9-18-37(40)43(32)34/h1-25H.
What are the key properties of 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?
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 has a molecular weight of 567.69 g/mol, XLogP of 12.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154597967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).