4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

C36H23N — CID 58161557

IUPAC4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
SMILESCc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C36H23N/c1-20-21(2)37(31-18-15-26-10-9-22-5-3-7-24-13-16-28(31)34(26)32(22)24)36-29-17-14-25-8-4-6-23-11-12-27(19-30(20)36)35(29)33(23)25/h3-19H,1-2H3
InChIKeyKWOAEIUJFFVEKN-UHFFFAOYSA-N
MW469.59 g/mol
LogP10.04
Rot. Bonds1

About 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene

4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (PubChem CID 58161557) has the molecular formula C36H23N and a molecular weight of 469.59 g/mol. Its IUPAC name is 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.

Molecular Properties

Compound Name4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
PubChem CID58161557
Molecular FormulaC36H23N
Molecular Weight469.59 g/mol
Exact Mass469.18
IUPAC Name4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
SMILESCc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1cc1ccc3cccc4ccc2c1c34
InChIInChI=1S/C36H23N/c1-20-21(2)37(31-18-15-26-10-9-22-5-3-7-24-13-16-28(31)34(26)32(22)24)36-29-17-14-25-8-4-6-23-11-12-27(19-30(20)36)35(29)33(23)25/h3-19H,1-2H3
InChIKeyKWOAEIUJFFVEKN-UHFFFAOYSA-N
XLogP10.04
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene with MolForge

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Related Compounds

3-anthracen-2-yl-4,5-dimethyl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene
CID 58161534
1,2-dimethyl-6-(1,10-phenanthrolin-3-yl)-3-pyren-1-ylnaphtho[1,2-g]indole
CID 58142260
2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine
CID 58536002
16-carbazol-9-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 90381333
3,13-bis(9,9-dimethylfluoren-2-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161447
3,13-bis(9-ethylcarbazol-3-yl)-4,5,14,15-tetramethyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161465
1,2-dimethylpyrene;ethane
CID 143986089
9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
CID 126500907
3,8-di(anthracen-2-yl)-1,2,6,7-tetramethylindolo[7,6-g]indole
CID 58175201
3,13-dinaphthalen-1-yl-4,5,14,15-tetraphenyl-3,13-diazahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),4,7,9,11(22),12(16),14,17,19-decaene
CID 58161488
pyrene;1,3-xylene
CID 174892551
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The IUPAC name of 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene (CID 58161557) is 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene.
What is the SMILES notation for 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The canonical SMILES for 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is Cc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2c1cc1ccc3cccc4ccc2c1c34.
What is the InChIKey of 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
The InChIKey is KWOAEIUJFFVEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N/c1-20-21(2)37(31-18-15-26-10-9-22-5-3-7-24-13-16-28(31)34(26)32(22)24)36-29-17-14-25-8-4-6-23-11-12-27(19-30(20)36)35(29)33(23)25/h3-19H,1-2H3.
What are the key properties of 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene?
4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene has a molecular weight of 469.59 g/mol, XLogP of 10.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-pyren-1-yl-3-azapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),4,7,9,11(19),12,14,16-nonaene is sourced from PubChem (CID 58161557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).