12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]

C31H28 — CID 164817979

IUPAC12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C31H28/c1-30(2)26-15-14-20-10-4-5-11-21(20)29(26)24-19-28-23(18-27(24)30)22-12-6-7-13-25(22)31(28)16-8-3-9-17-31/h4-7,10-15,18-19H,3,8-9,16-17H2,1-2H3
InChIKeyQTHLTGOZWJSTHW-UHFFFAOYSA-N
MW400.57 g/mol
LogP8.38
Rot. Bonds

About 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]

12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] (PubChem CID 164817979) has the molecular formula C31H28 and a molecular weight of 400.57 g/mol. Its IUPAC name is 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene].

Molecular Properties

Compound Name12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
PubChem CID164817979
Molecular FormulaC31H28
Molecular Weight400.57 g/mol
Exact Mass400.22
IUPAC Name12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C1(CCCCC1)c1ccccc1-3
InChIInChI=1S/C31H28/c1-30(2)26-15-14-20-10-4-5-11-21(20)29(26)24-19-28-23(18-27(24)30)22-12-6-7-13-25(22)31(28)16-8-3-9-17-31/h4-7,10-15,18-19H,3,8-9,16-17H2,1-2H3
InChIKeyQTHLTGOZWJSTHW-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] with MolForge

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Related Compounds

spiro[benzo[c]fluorene-7,1'-cyclopentane]
CID 59806731
CID 168838213
CID 168838213
2-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-4'-yl)phenyl]-3,5,6-triphenylpyrazine
CID 166902209
N-(9,9-dimethylfluoren-3-yl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaen-19-amine
CID 118360806
2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166902522
7,7-dimethylbenzo[c]fluorene;hydroiodide
CID 144938625
7,7-dimethylbenzo[c]fluorene;ethane
CID 90712910
2'-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]spiro[cyclopentane-1,9'-fluorene]
CID 59195936
25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742057
5,5,19,19-tetramethylnonacyclo[18.16.0.02,18.04,16.06,15.09,14.023,36.024,33.025,30]hexatriaconta-1(20),2(18),3,6(15),7,9,11,13,16,21,23(36),24(33),25,27,29,31,34-heptadecaene
CID 58261583
2-[4-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-3,5,6-triphenylpyrazine
CID 166903120
spiro[benzo[b]fluorene-11,1'-cyclopentane]
CID 59806759

Frequently Asked Questions

What is the IUPAC name of 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]?
The IUPAC name of 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] (CID 164817979) is 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene].
What is the SMILES notation for 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]?
The canonical SMILES for 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] is CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C1(CCCCC1)c1ccccc1-3.
What is the InChIKey of 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]?
The InChIKey is QTHLTGOZWJSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28/c1-30(2)26-15-14-20-10-4-5-11-21(20)29(26)24-19-28-23(18-27(24)30)22-12-6-7-13-25(22)31(28)16-8-3-9-17-31/h4-7,10-15,18-19H,3,8-9,16-17H2,1-2H3.
What are the key properties of 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene]?
12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] has a molecular weight of 400.57 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12',12'-dimethylspiro[cyclohexane-1,22'-hexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene] is sourced from PubChem (CID 164817979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).