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]

C45H50 — CID 168815256

IUPAC12',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]
SMILESCc1cc(C)c2ccc3c(c2c1)C1(CC(C(C)C)=C(C(C)C)C(C(C)C)C1)c1ccc2c(c1-3)C1=C(c3ccccc3C1)C2(C)C
InChIInChI=1S/C45H50/c1-24(2)35-22-45(23-36(25(3)4)39(35)26(5)6)38-18-17-37-41(34-21-29-13-11-12-14-31(29)42(34)44(37,9)10)40(38)32-16-15-30-28(8)19-27(7)20-33(30)43(32)45/h11-20,24-26,35H,21-23H2,1-10H3
InChIKeyPKMBMRCEDSVGEO-UHFFFAOYSA-N
MW590.90 g/mol
LogP12.16
Rot. Bonds3

About 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]

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] (PubChem CID 168815256) has the molecular formula C45H50 and a molecular weight of 590.90 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name12',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]
PubChem CID168815256
Molecular FormulaC45H50
Molecular Weight590.90 g/mol
Exact Mass590.39
IUPAC Name12',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]
SMILESCc1cc(C)c2ccc3c(c2c1)C1(CC(C(C)C)=C(C(C)C)C(C(C)C)C1)c1ccc2c(c1-3)C1=C(c3ccccc3C1)C2(C)C
InChIInChI=1S/C45H50/c1-24(2)35-22-45(23-36(25(3)4)39(35)26(5)6)38-18-17-37-41(34-21-29-13-11-12-14-31(29)42(34)44(37,9)10)40(38)32-16-15-30-28(8)19-27(7)20-33(30)43(32)45/h11-20,24-26,35H,21-23H2,1-10H3
InChIKeyPKMBMRCEDSVGEO-UHFFFAOYSA-N
XLogP12.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 512.16
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',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] with MolForge

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Related Compounds

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
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
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
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
2,12,12-trimethyl-7H-indeno[1,2-a]fluorene
CID 142054010
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
1,3,3',3',11',11',21',23',25'-nonamethylspiro[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 168815153
2'-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-2-ylanthracen-9-yl]spiro[1,3-dihydroindene-2,9'-fluorene]
CID 59196344
1,4-dimethyl-2-(2-methyl-5-phenylphenyl)benzene;3-methyl-3,9-dihydro-2H-fluorene;5,7,7,9-tetramethylbenzo[c]fluorene;toluene
CID 144613972
1,1,2,6,8-pentamethylbenzo[e]indole
CID 90948989
2-(12,12-dimethyl-7H-indeno[1,2-a]fluoren-4-yl)-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 138646355
4,5-dimethyl-9H-fluorene;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];3,6-dimethyl-9,9'-spirobi[fluorene];ethane
CID 161481336

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Cc1cc(C)c2ccc3c(c2c1)C1(CC(C(C)C)=C(C(C)C)C(C(C)C)C1)c1ccc2c(c1-3)C1=C(c3ccccc3C1)C2(C)C.
What is the InChIKey of 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]?
The InChIKey is PKMBMRCEDSVGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50/c1-24(2)35-22-45(23-36(25(3)4)39(35)26(5)6)38-18-17-37-41(34-21-29-13-11-12-14-31(29)42(34)44(37,9)10)40(38)32-16-15-30-28(8)19-27(7)20-33(30)43(32)45/h11-20,24-26,35H,21-23H2,1-10H3.
What are the key properties of 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]?
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] has a molecular weight of 590.90 g/mol, XLogP of 12.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168815256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).