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]

C41H40 — CID 168815153

IUPAC1,3,3',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]
SMILESCC1=CC2(CC(C)=C1)c1ccc3c(c1-c1cc(C)c4c(C)cc(C)cc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21
InChIInChI=1S/C41H40/c1-22-17-25(4)33-26(5)19-30-34-32(41(35(30)29(33)18-22)20-23(2)16-24(3)21-41)15-14-28-36(34)40(8,9)37-27-12-10-11-13-31(27)39(6,7)38(28)37/h10-20H,21H2,1-9H3
InChIKeyUKQIAGWOVSRKFY-UHFFFAOYSA-N
MW532.77 g/mol
LogP10.82
Rot. Bonds

About 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]

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] (PubChem CID 168815153) has the molecular formula C41H40 and a molecular weight of 532.77 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1,3,3',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]
PubChem CID168815153
Molecular FormulaC41H40
Molecular Weight532.77 g/mol
Exact Mass532.31
IUPAC Name1,3,3',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]
SMILESCC1=CC2(CC(C)=C1)c1ccc3c(c1-c1cc(C)c4c(C)cc(C)cc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21
InChIInChI=1S/C41H40/c1-22-17-25(4)33-26(5)19-30-34-32(41(35(30)29(33)18-22)20-23(2)16-24(3)21-41)15-14-28-36(34)40(8,9)37-27-12-10-11-13-31(27)39(6,7)38(28)37/h10-20H,21H2,1-9H3
InChIKeyUKQIAGWOVSRKFY-UHFFFAOYSA-N
XLogP10.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

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
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
1,3,5,7,7-pentamethyl-6-(2,3,5-trimethylphenyl)indeno[2,1-c]quinolin-5-ium
CID 167354370
9,9-dimethyl-2-(2,4,6-trimethylphenyl)fluorene
CID 176635457
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
12-(10-fluoranthen-3-ylanthracen-9-yl)-9,9,17,17-tetramethylhexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 90923293
4-[4-(9,9-dimethylfluoren-4-yl)-2,5-dimethylphenyl]-9,9-dimethylfluorene
CID 58986977
7-tert-butyl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[2-(2,4,6-trimethylphenyl)phenyl]fluoren-2-amine
CID 174308002
N,N-bis(2,4-dimethylphenyl)-3,3,11,11-tetramethylpentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-14-amine;ethane
CID 145100492
6-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-7,7,12,12-tetramethylindeno[1,2-c]fluorene
CID 161226444
7,7,12,12-tetramethyl-6-(10-phenylanthracen-9-yl)indeno[1,2-c]fluorene
CID 158811185
2-methyl-N-phenyl-N-[4-[2-(5,5,10,10-tetramethylindeno[2,1-a]inden-2-yl)ethenyl]phenyl]aniline
CID 123509088

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1=CC2(CC(C)=C1)c1ccc3c(c1-c1cc(C)c4c(C)cc(C)cc4c12)C(C)(C)C1=C3C(C)(C)c2ccccc21.
What is the InChIKey of 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]?
The InChIKey is UKQIAGWOVSRKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40/c1-22-17-25(4)33-26(5)19-30-34-32(41(35(30)29(33)18-22)20-23(2)16-24(3)21-41)15-14-28-36(34)40(8,9)37-27-12-10-11-13-31(27)39(6,7)38(28)37/h10-20H,21H2,1-9H3.
What are the key properties of 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]?
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] has a molecular weight of 532.77 g/mol, XLogP of 10.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 168815153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).