12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]

C46H52 — CID 168815364

IUPAC12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
SMILESCC(C)C1=C(C(C)C)C(C(C)C)CC2(C1)c1ccc3c(c1-c1cc(C(C)C)c4ccccc4c12)C1=C(c2ccccc2C1)C3(C)C
InChIInChI=1S/C46H52/c1-25(2)33-22-35-42-39(20-19-38-41(42)34-21-29-15-11-12-16-30(29)43(34)45(38,9)10)46(44(35)32-18-14-13-17-31(32)33)23-36(26(3)4)40(28(7)8)37(24-46)27(5)6/h11-20,22,25-28,36H,21,23-24H2,1-10H3
InChIKeyGLRZBGHGPRGSGL-UHFFFAOYSA-N
MW604.92 g/mol
LogP12.66
Rot. Bonds4

About 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]

12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] (PubChem CID 168815364) has the molecular formula C46H52 and a molecular weight of 604.92 g/mol. Its IUPAC name is 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene].

Molecular Properties

Compound Name12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
PubChem CID168815364
Molecular FormulaC46H52
Molecular Weight604.92 g/mol
Exact Mass604.41
IUPAC Name12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
SMILESCC(C)C1=C(C(C)C)C(C(C)C)CC2(C1)c1ccc3c(c1-c1cc(C(C)C)c4ccccc4c12)C1=C(c2ccccc2C1)C3(C)C
InChIInChI=1S/C46H52/c1-25(2)33-22-35-42-39(20-19-38-41(42)34-21-29-15-11-12-16-30(29)43(34)45(38,9)10)46(44(35)32-18-14-13-17-31(32)33)23-36(26(3)4)40(28(7)8)37(24-46)27(5)6/h11-20,22,25-28,36H,21,23-24H2,1-10H3
InChIKeyGLRZBGHGPRGSGL-UHFFFAOYSA-N
XLogP12.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.92
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] with MolForge

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Related Compounds

12',12',21',23'-tetramethyl-1,2,3-tri(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815256
11,11-dimethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 145100459
25'-tert-butyl-3',3'-dimethyl-1,3-di(pentan-3-yl)-6-propan-2-ylspiro[cyclohexa-1,3-diene-5,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815200
3,5-dicyclohexyl-3',3',11',11',21',23',25'-heptamethyl-4-propan-2-ylspiro[cyclohexane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5,7,9,14,18(27),19,21,23,25-dodecaene]
CID 168815276
4-(9H-fluoren-3-yl)-6-propan-2-yldibenzothiophene
CID 159708526
10,10-dimethyl-5H-indeno[2,1-a]indene;3,3-dimethyl-2H-inden-1-one;phenylhydrazine;hydrochloride
CID 160680008
9,9-dimethyl-1,6-di(propan-2-yl)fluorene
CID 158076847
9,9-dimethyl-26-propan-2-ylspiro[17-azoniaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,19(28),20,22,24,26-tridecaene-18,6'-pyrido[2,1-a]isoindol-5-ium]
CID 167354930
5-[6-(11,11-dimethylbenzo[a]fluoren-5-yl)pyren-1-yl]-11,11-dimethylbenzo[a]fluorene;10-[6-(7,7-dimethylbenzo[c]fluoren-10-yl)-3,8-di(propan-2-yl)pyren-1-yl]-7,7-dimethylbenzo[c]fluorene;11,11,12,12-tetramethyl-3-[6-(11,11,12,12-tetramethylindeno[2,1-a]fluoren-3-yl)pyren-1-yl]indeno[2,1-a]fluorene;11,11,12,12-tetramethyl-5-[6-(11,11,12,12-tetramethylindeno[2,1-a]fluoren-5-yl)pyren-1-yl]indeno[2,1-a]fluorene;6,6,12,12-tetramethyl-3-[6-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)pyren-1-yl]indeno[1,2-b]fluorene;7,7,12,12-tetramethyl-3-[6-(7,7,12,12-tetramethylindeno[1,2-c]fluoren-3-yl)pyren-1-yl]indeno[1,2-c]fluorene
CID 158632358
2-(2-methoxy-3-propan-2-ylphenyl)-9,9-dimethylfluorene
CID 70894853
2,12,14-tris[2,6-di(propan-2-yl)phenyl]-6,6,7,7,8,8,18,18,19,19,20,20-dodecamethyl-24-(2-propan-2-ylphenyl)hexacyclo[11.11.0.03,11.05,9.015,23.017,21]tetracosa-1(24),2,4,9,11,13,15,17(21),22-nonaene
CID 140777675
2,4-dicyclohexyl-3',3',21',23',25'-pentamethyl-3,7'-di(propan-2-yl)spiro[cyclobutane-1,17'-heptacyclo[14.11.0.02,13.04,12.05,10.018,27.019,24]heptacosa-1(16),2(13),4(12),5(10),6,8,14,18(27),19,21,23,25-dodecaene]
CID 168815282

Frequently Asked Questions

What is the IUPAC name of 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]?
The IUPAC name of 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] (CID 168815364) is 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene].
What is the SMILES notation for 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]?
The canonical SMILES for 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] is CC(C)C1=C(C(C)C)C(C(C)C)CC2(C1)c1ccc3c(c1-c1cc(C(C)C)c4ccccc4c12)C1=C(c2ccccc2C1)C3(C)C.
What is the InChIKey of 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]?
The InChIKey is GLRZBGHGPRGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52/c1-25(2)33-22-35-42-39(20-19-38-41(42)34-21-29-15-11-12-16-30(29)43(34)45(38,9)10)46(44(35)32-18-14-13-17-31(32)33)23-36(26(3)4)40(28(7)8)37(24-46)27(5)6/h11-20,22,25-28,36H,21,23-24H2,1-10H3.
What are the key properties of 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene]?
12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] has a molecular weight of 604.92 g/mol, XLogP of 12.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12',12'-dimethyl-1,2,3,25'-tetra(propan-2-yl)spiro[cyclohexene-5,17'-heptacyclo[14.11.0.02,13.03,11.05,10.018,27.019,24]heptacosa-1(16),2(13),3(11),5,7,9,14,18(27),19,21,23,25-dodecaene] is sourced from PubChem (CID 168815364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).