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]

C43H48N+ — CID 164748395

IUPAC1',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]
SMILESCC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4[n+]32)C5(C)C)C1C1CCCCC1
InChIInChI=1S/C43H48N/c1-26-14-12-21-36-32(26)25-35-41-38-34(23-22-29-19-13-20-33(37(29)38)42(35,4)5)43(44(36)41)39(30-15-8-6-9-16-30)27(2)24-28(3)40(43)31-17-10-7-11-18-31/h12-14,19-25,30-31,39H,6-11,15-18H2,1-5H3/q+1
InChIKeyOSOYKGULVRUNCY-UHFFFAOYSA-N
MW578.86 g/mol
LogP11.01
Rot. Bonds2

About 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]

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] (PubChem CID 164748395) has the molecular formula C43H48N+ and a molecular weight of 578.86 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name1',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]
PubChem CID164748395
Molecular FormulaC43H48N+
Molecular Weight578.86 g/mol
Exact Mass578.38
IUPAC Name1',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]
SMILESCC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4[n+]32)C5(C)C)C1C1CCCCC1
InChIInChI=1S/C43H48N/c1-26-14-12-21-36-32(26)25-35-41-38-34(23-22-29-19-13-20-33(37(29)38)42(35,4)5)43(44(36)41)39(30-15-8-6-9-16-30)27(2)24-28(3)40(43)31-17-10-7-11-18-31/h12-14,19-25,30-31,39H,6-11,15-18H2,1-5H3/q+1
InChIKeyOSOYKGULVRUNCY-UHFFFAOYSA-N
XLogP11.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.86
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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] with MolForge

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Related Compounds

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
CID 164748225
CID 164748225
N-[4-(3-cyclohexylnaphthalen-2-yl)phenyl]-5,9,9-trimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 171740788
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
1,1,2,3,4-pentamethylphenalene
CID 173210949
(16S)-16,32,32-trimethyl-17-[2-(2-methylbutyl)cyclohexyl]-11-methylidene-4-(2-methylpropyl)-13-oxa-17-aza-9-azoniaheptacyclo[26.3.1.03,8.09,31.010,20.021,30.024,29]dotriaconta-1,3,5,7,9(31),21(30),22,24(29),25,27-decaene
CID 170272277
N-tert-butyl-5-cyclohexyl-2,9,9-trimethyl-N-(2-methylphenyl)fluoren-3-amine
CID 156627501
N-(4-cyclohexyl-2-phenylphenyl)-9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)fluoren-3-amine
CID 164774060
N-[4-(4-cyclohexylphenyl)phenyl]-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 165384788
6-cyclohexyl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168812120
N-(3-cyclohexylphenyl)-9,9-dimethyl-N-(1-naphthalen-1-ylnaphthalen-2-yl)fluoren-2-amine
CID 164774507
3,3,10,10-tetramethylhexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1(23),2(11),4,6,8,12,14,16(24),17,19,21-undecaene
CID 123216847

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is CC1=CC(C)=C(C2CCCCC2)C2(c3ccc4cccc5c4c3-c3c(cc4c(C)cccc4[n+]32)C5(C)C)C1C1CCCCC1.
What is the InChIKey of 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]?
The InChIKey is OSOYKGULVRUNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N/c1-26-14-12-21-36-32(26)25-35-41-38-34(23-22-29-19-13-20-33(37(29)38)42(35,4)5)43(44(36)41)39(30-15-8-6-9-16-30)27(2)24-28(3)40(43)31-17-10-7-11-18-31/h12-14,19-25,30-31,39H,6-11,15-18H2,1-5H3/q+1.
What are the key properties of 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]?
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] has a molecular weight of 578.86 g/mol, XLogP of 11.01, 2 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',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] is sourced from PubChem (CID 164748395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).