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]

C48H48 — CID 164748621

IUPAC1,5-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]
SMILESCC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4c32)C5c2ccccc2)C1C1CCCCC1
InChIInChI=1S/C48H48/c1-29-15-13-23-36-38(29)28-39-41(32-16-7-4-8-17-32)37-24-14-22-33-25-26-40-44(42(33)37)43(39)47(36)48(40)45(34-18-9-5-10-19-34)30(2)27-31(3)46(48)35-20-11-6-12-21-35/h4,7-8,13-17,22-28,34-35,41,45H,5-6,9-12,18-21H2,1-3H3
InChIKeyDXOZLFUVGSGNPG-UHFFFAOYSA-N
MW624.91 g/mol
LogP13.11
Rot. Bonds3

About 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]

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] (PubChem CID 164748621) has the molecular formula C48H48 and a molecular weight of 624.91 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1,5-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]
PubChem CID164748621
Molecular FormulaC48H48
Molecular Weight624.91 g/mol
Exact Mass624.38
IUPAC Name1,5-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]
SMILESCC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4c32)C5c2ccccc2)C1C1CCCCC1
InChIInChI=1S/C48H48/c1-29-15-13-23-36-38(29)28-39-41(32-16-7-4-8-17-32)37-24-14-22-33-25-26-40-44(42(33)37)43(39)47(36)48(40)45(34-18-9-5-10-19-34)30(2)27-31(3)46(48)35-20-11-6-12-21-35/h4,7-8,13-17,22-28,34-35,41,45H,5-6,9-12,18-21H2,1-3H3
InChIKeyDXOZLFUVGSGNPG-UHFFFAOYSA-N
XLogP13.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 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] with MolForge

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Related Compounds

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
1',5'-dicyclohexyl-2',4,4',22,22-pentamethylspiro[9-azoniahexacyclo[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-10,6'-cyclohexa-1,3-diene]
CID 164748395
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
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
9-(4-cyclohexyl-3-methylnaphthalen-2-yl)-9H-fluorene
CID 87492539
1-cyclohexyl-2-methyl-3-(2-methyl-1H-inden-1-yl)naphthalene
CID 87492929
N-[4-(3-cyclohexylnaphthalen-2-yl)phenyl]-5,9,9-trimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 171740788
5-cyclohexyl-1,3-dimethylnaphthalene
CID 153456368
1-cyclohexyl-2-(1-methylcycloprop-2-en-1-yl)naphthalene
CID 163489570
benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene
CID 161453125
1-cyclopentylpyrene
CID 101173318
11,11-dimethyl-3-[10-(9-phenyl-9H-fluoren-3-yl)anthracen-9-yl]benzo[b]fluorene
CID 160532440

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4c32)C5c2ccccc2)C1C1CCCCC1.
What is the InChIKey of 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]?
The InChIKey is DXOZLFUVGSGNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48/c1-29-15-13-23-36-38(29)28-39-41(32-16-7-4-8-17-32)37-24-14-22-33-25-26-40-44(42(33)37)43(39)47(36)48(40)45(34-18-9-5-10-19-34)30(2)27-31(3)46(48)35-20-11-6-12-21-35/h4,7-8,13-17,22-28,34-35,41,45H,5-6,9-12,18-21H2,1-3H3.
What are the key properties of 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]?
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] has a molecular weight of 624.91 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 164748621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).