6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]

C44H44 — CID 164749221

IUPAC6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ccc(C)cc3c12)C4c1ccccc1
InChIInChI=1S/C44H44/c1-6-28(7-2)33-23-34(29(8-3)9-4)26-44(25-33)38-21-20-31-16-13-17-35-39(30-14-11-10-12-15-30)37-24-32-19-18-27(5)22-36(32)43(44)41(37)42(38)40(31)35/h10-25,28-29,39H,6-9,26H2,1-5H3
InChIKeyNMIFHFBDKUSTMB-UHFFFAOYSA-N
MW572.84 g/mol
LogP12.19
Rot. Bonds7

About 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]

6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] (PubChem CID 164749221) has the molecular formula C44H44 and a molecular weight of 572.84 g/mol. Its IUPAC name is 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene].

Molecular Properties

Compound Name6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
PubChem CID164749221
Molecular FormulaC44H44
Molecular Weight572.84 g/mol
Exact Mass572.34
IUPAC Name6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ccc(C)cc3c12)C4c1ccccc1
InChIInChI=1S/C44H44/c1-6-28(7-2)33-23-34(29(8-3)9-4)26-44(25-33)38-21-20-31-16-13-17-35-39(30-14-11-10-12-15-30)37-24-32-19-18-27(5)22-36(32)43(44)41(37)42(38)40(31)35/h10-25,28-29,39H,6-9,26H2,1-5H3
InChIKeyNMIFHFBDKUSTMB-UHFFFAOYSA-N
XLogP12.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] with MolForge

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Related Compounds

1,3-di(pentan-3-yl)-4',22'-diphenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]
CID 164748953
1,3,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
CID 164748345
CID 164749009
CID 164749009
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
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
1,5-dicyclohexyl-2,4,4'-trimethyl-22'-phenylspiro[cyclohexa-1,3-diene-6,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene]
CID 164748621
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
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
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
4,4',5',6',22,22-hexamethylspiro[hexacyclo[16.3.1.02,7.09,21.011,20.014,19]docosa-1,3,5,7,9(21),11(20),12,14(19),15,17-decaene-10,2'-pyran]
CID 164749347
7,7-dimethyl-N-[4-(4-methylphenyl)phenyl]-N-phenylbenzo[g]fluoren-9-amine
CID 143561123
7,10-dimethyl-7H-benzo[c]fluorene;7-ethyl-9-methyl-7H-benzo[c]fluorene;9-methyl-7,7-diphenylbenzo[c]fluorene;9-methyl-7-phenyl-7H-benzo[c]fluorene;9-methyl-7-(4-phenylphenyl)-7H-benzo[c]fluorene
CID 158266273

Frequently Asked Questions

What is the IUPAC name of 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The IUPAC name of 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] (CID 164749221) is 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene].
What is the SMILES notation for 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The canonical SMILES for 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3ccc(C)cc3c12)C4c1ccccc1.
What is the InChIKey of 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
The InChIKey is NMIFHFBDKUSTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44/c1-6-28(7-2)33-23-34(29(8-3)9-4)26-44(25-33)38-21-20-31-16-13-17-35-39(30-14-11-10-12-15-30)37-24-32-19-18-27(5)22-36(32)43(44)41(37)42(38)40(31)35/h10-25,28-29,39H,6-9,26H2,1-5H3.
What are the key properties of 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene]?
6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] has a molecular weight of 572.84 g/mol, XLogP of 12.19, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methyl-1,3-di(pentan-3-yl)-22'-phenylspiro[cyclohexa-1,3-diene-5,10'-hexacyclo[16.3.1.03,8.09,21.011,20.014,19]docosa-1(21),2,4,6,8,11(20),12,14(19),15,17-decaene] is sourced from PubChem (CID 164749221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).