3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]

C47H52 — CID 168815761

IUPAC3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3c(c1-c1cc(C)c4ccccc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21
InChIInChI=1S/C47H52/c1-10-29(11-2)31-25-32(30(12-3)13-4)27-47(26-31)39-23-22-36-42(40(39)37-24-28(5)33-18-14-15-19-34(33)41(37)47)46(8,9)43-35-20-16-17-21-38(35)45(6,7)44(36)43/h14-26,29-30H,10-13,27H2,1-9H3
InChIKeyXZGYFTKGEJSCQJ-UHFFFAOYSA-N
MW616.93 g/mol
LogP13.04
Rot. Bonds6

About 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]

3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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] (PubChem CID 168815761) has the molecular formula C47H52 and a molecular weight of 616.93 g/mol. Its IUPAC name is 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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].

Molecular Properties

Compound Name3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]
PubChem CID168815761
Molecular FormulaC47H52
Molecular Weight616.93 g/mol
Exact Mass616.41
IUPAC Name3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3c(c1-c1cc(C)c4ccccc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21
InChIInChI=1S/C47H52/c1-10-29(11-2)31-25-32(30(12-3)13-4)27-47(26-31)39-23-22-36-42(40(39)37-24-28(5)33-18-14-15-19-34(33)41(37)47)46(8,9)43-35-20-16-17-21-38(35)45(6,7)44(36)43/h14-26,29-30H,10-13,27H2,1-9H3
InChIKeyXZGYFTKGEJSCQJ-UHFFFAOYSA-N
XLogP13.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.93
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
CID 164749009
CID 164749009
5-tert-butyl-8-[5-(2-methylpropyl)-3H-inden-1-yl]-1',3'-di(pentan-3-yl)spiro[benzo[a]fluorene-11,5'-cyclohexa-1,3-diene]
CID 171741799
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
22,22-dimethyl-1',3'-di(pentan-3-yl)-16-propan-2-ylspiro[15-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749320
6,22,22-trimethyl-1',3'-di(pentan-3-yl)spiro[4-aza-9-azoniahexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3(8),4,6,9(21),11(20),12,14(19),15,17-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749076
9,9-dimethyl-4-[9-methyl-2-(4-methylnaphthalen-1-yl)-7-phenylfluoren-9-yl]-1-(4-methylnaphthalen-1-yl)fluorene
CID 123888058
22,22-dimethyl-1',3'-di(pentan-3-yl)-16-(2,3,3-trimethylbutan-2-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749092
16-cyclohexyl-22,22-dimethyl-1',3'-di(pentan-3-yl)spiro[13-aza-11-azoniahexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14,16,18-decaene-10,5'-cyclohexa-1,3-diene]
CID 164749185
7,7-dimethyl-5-[10-(2,3,4,5,6-pentamethylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 123260279
4-[4-(9,9-dimethylfluoren-4-yl)-2,5-dimethylphenyl]-9,9-dimethylfluorene
CID 58986977

Frequently Asked Questions

What is the IUPAC name of 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]?
The IUPAC name of 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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 168815761) is 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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].
What is the SMILES notation for 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]?
The canonical SMILES for 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3c(c1-c1cc(C)c4ccccc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21.
What is the InChIKey of 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]?
The InChIKey is XZGYFTKGEJSCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52/c1-10-29(11-2)31-25-32(30(12-3)13-4)27-47(26-31)39-23-22-36-42(40(39)37-24-28(5)33-18-14-15-19-34(33)41(37)47)46(8,9)43-35-20-16-17-21-38(35)45(6,7)44(36)43/h14-26,29-30H,10-13,27H2,1-9H3.
What are the key properties of 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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]?
3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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] has a molecular weight of 616.93 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3',3',11',11',25'-pentamethyl-1,3-di(pentan-3-yl)spiro[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] is sourced from PubChem (CID 168815761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).