(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene

C26H25I — CID 70987206

IUPAC(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene
SMILESCC1(C)c2cc(-c3cccc4ccccc34)ccc2C2=CC[C@](C)(I)CC21
InChIInChI=1S/C26H25I/c1-25(2)23-15-18(20-10-6-8-17-7-4-5-9-19(17)20)11-12-21(23)22-13-14-26(3,27)16-24(22)25/h4-13,15,24H,14,16H2,1-3H3/t24?,26-/m0/s1
InChIKeyDFWUYPSHAAATAQ-JKGBFCRXSA-N
MW464.39 g/mol
LogP7.79
Rot. Bonds1

About (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene

(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene (PubChem CID 70987206) has the molecular formula C26H25I and a molecular weight of 464.39 g/mol. Its IUPAC name is (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene.

Molecular Properties

Compound Name(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene
PubChem CID70987206
Molecular FormulaC26H25I
Molecular Weight464.39 g/mol
Exact Mass464.10
IUPAC Name(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene
SMILESCC1(C)c2cc(-c3cccc4ccccc34)ccc2C2=CC[C@](C)(I)CC21
InChIInChI=1S/C26H25I/c1-25(2)23-15-18(20-10-6-8-17-7-4-5-9-19(17)20)11-12-21(23)22-13-14-26(3,27)16-24(22)25/h4-13,15,24H,14,16H2,1-3H3/t24?,26-/m0/s1
InChIKeyDFWUYPSHAAATAQ-JKGBFCRXSA-N
XLogP7.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,9,10,10-tetramethyl-2,6-dinaphthalen-1-ylanthracene
CID 59649099
9,9-dimethyl-2-(3-naphthalen-1-ylphenyl)-7-[4-[4-[4-(3-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]fluorene
CID 58881002
2-[9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethyl-7-[4-(4-naphthalen-1-ylphenyl)phenyl]fluorene
CID 123969680
9,9-dimethyl-7-naphthalen-1-ylfluoren-2-amine
CID 121321735
1,9,9-trimethyl-7-naphthalen-1-ylfluorene
CID 156896552
2,7-bis[9,9-dimethyl-7-[3-(4-naphthalen-1-ylphenyl)phenyl]fluoren-2-yl]-9,9-dimethylfluorene
CID 58881057
9,9-dimethyl-2-naphthalen-2-yl-7-(3-naphthalen-1-ylphenyl)fluorene
CID 59217063
(1R,8R,15S,22S)-1,8,15,22-tetramethyl-4,5,11,12,18-pentanaphthalen-1-ylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene
CID 134850307
2-(9,9-dimethylfluoren-2-yl)-7-[7-[9,9-dimethyl-7-(2-naphthalen-1-ylphenyl)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58881021
9,9,21,21-tetramethyl-6-naphthalen-1-ylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15,17,19,23-undecaene
CID 171743014
6-[5-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)naphthalen-1-yl]chrysene
CID 58569105
3-[4-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)phenyl]fluoranthene
CID 58569433

Frequently Asked Questions

What is the IUPAC name of (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene?
The IUPAC name of (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene (CID 70987206) is (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene.
What is the SMILES notation for (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene?
The canonical SMILES for (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene is CC1(C)c2cc(-c3cccc4ccccc34)ccc2C2=CC[C@](C)(I)CC21.
What is the InChIKey of (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene?
The InChIKey is DFWUYPSHAAATAQ-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H25I/c1-25(2)23-15-18(20-10-6-8-17-7-4-5-9-19(17)20)11-12-21(23)22-13-14-26(3,27)16-24(22)25/h4-13,15,24H,14,16H2,1-3H3/t24?,26-/m0/s1.
What are the key properties of (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene?
(2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene has a molecular weight of 464.39 g/mol, XLogP of 7.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-iodo-2,9,9-trimethyl-7-naphthalen-1-yl-3,9a-dihydro-1H-fluorene is sourced from PubChem (CID 70987206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).