19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene

C31H22 — CID 171742619

IUPAC19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
SMILESCC1(C)c2cccc3ccc4c(-c5cccc6ccccc56)cc5cccc1c5c4c23
InChIInChI=1S/C31H22/c1-31(2)26-14-6-10-20-16-17-24-25(23-13-5-9-19-8-3-4-12-22(19)23)18-21-11-7-15-27(31)29(21)30(24)28(20)26/h3-18H,1-2H3
InChIKeyLHYBGPRYAAXNHW-UHFFFAOYSA-N
MW394.52 g/mol
LogP8.61
Rot. Bonds1

About 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene

19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene (PubChem CID 171742619) has the molecular formula C31H22 and a molecular weight of 394.52 g/mol. Its IUPAC name is 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene.

Molecular Properties

Compound Name19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
PubChem CID171742619
Molecular FormulaC31H22
Molecular Weight394.52 g/mol
Exact Mass394.17
IUPAC Name19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene
SMILESCC1(C)c2cccc3ccc4c(-c5cccc6ccccc56)cc5cccc1c5c4c23
InChIInChI=1S/C31H22/c1-31(2)26-14-6-10-20-16-17-24-25(23-13-5-9-19-8-3-4-12-22(19)23)18-21-11-7-15-27(31)29(21)30(24)28(20)26/h3-18H,1-2H3
InChIKeyLHYBGPRYAAXNHW-UHFFFAOYSA-N
XLogP8.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene with MolForge

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Related Compounds

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CID 123608674
5-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]benzo[c]phenanthrene
CID 58569538
5-(9,9-dimethylfluoren-1-yl)-8-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282310
5-(9,9-dimethylfluoren-1-yl)benzo[c]phenanthrene
CID 140710620
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene;1-naphthalen-1-yl-3,6-dinaphthalen-2-ylpyrene;3-naphthalen-1-yl-1,6-diphenylpyrene;3-naphthalen-2-yl-1,6-diphenylpyrene;5-naphthalen-1-yl-1-naphthalen-2-ylpyrene
CID 161018965
9-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-12,12-dimethyl-15-naphthalen-1-ylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479641
9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 58219949
4-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene
CID 58402146
8-(9,9-dimethylfluoren-3-yl)-5-naphthalen-1-ylbenzo[c]phenanthrene
CID 59282369

Frequently Asked Questions

What is the IUPAC name of 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene?
The IUPAC name of 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene (CID 171742619) is 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene.
What is the SMILES notation for 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene?
The canonical SMILES for 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene is CC1(C)c2cccc3ccc4c(-c5cccc6ccccc56)cc5cccc1c5c4c23.
What is the InChIKey of 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene?
The InChIKey is LHYBGPRYAAXNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22/c1-31(2)26-14-6-10-20-16-17-24-25(23-13-5-9-19-8-3-4-12-22(19)23)18-21-11-7-15-27(31)29(21)30(24)28(20)26/h3-18H,1-2H3.
What are the key properties of 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene?
19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene has a molecular weight of 394.52 g/mol, XLogP of 8.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,19-dimethyl-7-naphthalen-1-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5,7,9,11(16),12,14,17-nonaene is sourced from PubChem (CID 171742619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).