24-pyren-2-yl-9-oxa-25-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

C39H21NO — CID 126702225

IUPAC24-pyren-2-yl-9-oxa-25-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
SMILESc1cc2ccc3cc(-c4nc5c(c6ccccc46)c4ccccc4c4oc6ccccc6c54)cc4ccc(c1)c2c34
InChIInChI=1S/C39H21NO/c1-3-12-29-27(10-1)35-28-11-2-4-13-30(28)39-36(31-14-5-6-15-32(31)41-39)38(35)40-37(29)26-20-24-18-16-22-8-7-9-23-17-19-25(21-26)34(24)33(22)23/h1-21H
InChIKeyQDDWAQRNQQMSTP-UHFFFAOYSA-N
MW519.60 g/mol
LogP11.01
Rot. Bonds1

About 24-pyren-2-yl-9-oxa-25-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

24-pyren-2-yl-9-oxa-25-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 126702225) has the molecular formula C39H21NO and a molecular weight of 519.60 g/mol. Its IUPAC name is 24-pyren-2-yl-9-oxa-25-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 Name24-pyren-2-yl-9-oxa-25-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 CID126702225
Molecular FormulaC39H21NO
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name24-pyren-2-yl-9-oxa-25-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
SMILESc1cc2ccc3cc(-c4nc5c(c6ccccc46)c4ccccc4c4oc6ccccc6c54)cc4ccc(c1)c2c34
InChIInChI=1S/C39H21NO/c1-3-12-29-27(10-1)35-28-11-2-4-13-30(28)39-36(31-14-5-6-15-32(31)41-39)38(35)40-37(29)26-20-24-18-16-22-8-7-9-23-17-19-25(21-26)34(24)33(22)23/h1-21H
InChIKeyQDDWAQRNQQMSTP-UHFFFAOYSA-N
XLogP11.01
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24-pyren-2-yl-9-oxa-25-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 with MolForge

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Related Compounds

19-chrysen-3-yl-3-oxa-18-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 158681322
24-(9-phenylcarbazol-3-yl)-9-oxa-25-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 126702233
8-pyren-2-ylnaphtho[1,2-b][1]benzofuran
CID 139341199
5-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163764895
5-(4-bromophenyl)-[1]benzofuro[3,2-c]isoquinoline
CID 155018942
12-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-[1]benzofuro[2,3-i]phenanthridine
CID 129123316
N-(2-dibenzofuran-4-ylphenyl)-N-(2-phenylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaen-4-amine
CID 167413071
4-dibenzofuran-4-yl-6-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-2-(4-phenylphenyl)pyrimidine
CID 167410737
2,4,6-tris(naphtho[1,2-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 146658795
6-(10-naphthalen-2-ylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 163952307
4-[3-(3-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 58273516
12-(3-pyren-2-ylphenyl)-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265796

Frequently Asked Questions

What is the IUPAC name of 24-pyren-2-yl-9-oxa-25-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 24-pyren-2-yl-9-oxa-25-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 126702225) is 24-pyren-2-yl-9-oxa-25-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 24-pyren-2-yl-9-oxa-25-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 24-pyren-2-yl-9-oxa-25-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 c1cc2ccc3cc(-c4nc5c(c6ccccc46)c4ccccc4c4oc6ccccc6c54)cc4ccc(c1)c2c34.
What is the InChIKey of 24-pyren-2-yl-9-oxa-25-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 QDDWAQRNQQMSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21NO/c1-3-12-29-27(10-1)35-28-11-2-4-13-30(28)39-36(31-14-5-6-15-32(31)41-39)38(35)40-37(29)26-20-24-18-16-22-8-7-9-23-17-19-25(21-26)34(24)33(22)23/h1-21H.
What are the key properties of 24-pyren-2-yl-9-oxa-25-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?
24-pyren-2-yl-9-oxa-25-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 519.60 g/mol, XLogP of 11.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-pyren-2-yl-9-oxa-25-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 126702225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).