9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C45H26N2 — CID 135171984

IUPAC9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2ccc3c(c2)-c2cccc4cccc-3c24)nc(-n2c3ccccc3c3c4ccc5ccccc5c4c4ccccc4c32)c1
InChIInChI=1S/C45H26N2/c1-2-13-30-27(10-1)22-25-37-43(30)33-14-3-4-15-35(33)45-44(37)36-16-5-6-20-40(36)47(45)41-21-9-19-39(46-41)29-23-24-31-32-17-7-11-28-12-8-18-34(42(28)32)38(31)26-29/h1-26H
InChIKeyNBXPWSKNYLCHIM-UHFFFAOYSA-N
MW594.72 g/mol
LogP12.11
Rot. Bonds2

About 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 135171984) has the molecular formula C45H26N2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID135171984
Molecular FormulaC45H26N2
Molecular Weight594.72 g/mol
Exact Mass594.21
IUPAC Name9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESc1cc(-c2ccc3c(c2)-c2cccc4cccc-3c24)nc(-n2c3ccccc3c3c4ccc5ccccc5c4c4ccccc4c32)c1
InChIInChI=1S/C45H26N2/c1-2-13-30-27(10-1)22-25-37-43(30)33-14-3-4-15-35(33)45-44(37)36-16-5-6-20-40(36)47(45)41-21-9-19-39(46-41)29-23-24-31-32-17-7-11-28-12-8-18-34(42(28)32)38(31)26-29/h1-26H
InChIKeyNBXPWSKNYLCHIM-UHFFFAOYSA-N
XLogP12.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 135171984) is 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is c1cc(-c2ccc3c(c2)-c2cccc4cccc-3c24)nc(-n2c3ccccc3c3c4ccc5ccccc5c4c4ccccc4c32)c1.
What is the InChIKey of 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is NBXPWSKNYLCHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2/c1-2-13-30-27(10-1)22-25-37-43(30)33-14-3-4-15-35(33)45-44(37)36-16-5-6-20-40(36)47(45)41-21-9-19-39(46-41)29-23-24-31-32-17-7-11-28-12-8-18-34(42(28)32)38(31)26-29/h1-26H.
What are the key properties of 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 594.72 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-fluoranthen-8-yl-2-pyridinyl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 135171984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).