5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]

C42H40O2 — CID 177083148

IUPAC5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C42H40O2/c1-39(2)25-40(3,4)27-41(26-39)35-18-12-11-17-33(35)36-31-15-9-10-16-32(31)38-34(37(36)41)23-24-42(44-38,28-13-7-6-8-14-28)29-19-21-30(43-5)22-20-29/h6-24H,25-27H2,1-5H3
InChIKeyADHXGXWQFQYLKX-UHFFFAOYSA-N
MW576.78 g/mol
LogP10.70
Rot. Bonds3

About 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]

5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] (PubChem CID 177083148) has the molecular formula C42H40O2 and a molecular weight of 576.78 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane].

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
PubChem CID177083148
Molecular FormulaC42H40O2
Molecular Weight576.78 g/mol
Exact Mass576.30
IUPAC Name5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C42H40O2/c1-39(2)25-40(3,4)27-41(26-39)35-18-12-11-17-33(35)36-31-15-9-10-16-32(31)38-34(37(36)41)23-24-42(44-38,28-13-7-6-8-14-28)29-19-21-30(43-5)22-20-29/h6-24H,25-27H2,1-5H3
InChIKeyADHXGXWQFQYLKX-UHFFFAOYSA-N
XLogP10.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] with MolForge

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Related Compounds

1',1',5',5'-tetramethyl-5,5-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083226
5-(9,9-dimethylfluoren-2-yl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 177083225
20,21,21,22-tetrafluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]
CID 89115133
5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethyl-10-methylsulfanyl-11-phenoxyspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]
CID 69097288
diethyl-[10-methoxy-5,5-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]-11-yl]phosphane
CID 163418904
21,21-difluoro-14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15,20-dioxa-22-azahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]
CID 70935681
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
1-[4-[10-methoxy-5-(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,3'-cyclohexane]-5-yl]phenyl]-3,6-dihydro-2H-pyridine
CID 70806246
13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-ol
CID 67968869
14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one
CID 70935675
5,5-difluoro-8-methoxy-13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]
CID 67968887
13,13-bis(4-methoxyphenyl)-1',1',5',5'-tetramethylspiro[6,12-dioxahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(17),2,7,9,11(16),14,19,21,23-nonaene-18,3'-cyclohexane]-8-amine
CID 67968870

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?
The IUPAC name of 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] (CID 177083148) is 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane].
What is the SMILES notation for 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?
The canonical SMILES for 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?
The InChIKey is ADHXGXWQFQYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O2/c1-39(2)25-40(3,4)27-41(26-39)35-18-12-11-17-33(35)36-31-15-9-10-16-32(31)38-34(37(36)41)23-24-42(44-38,28-13-7-6-8-14-28)29-19-21-30(43-5)22-20-29/h6-24H,25-27H2,1-5H3.
What are the key properties of 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane]?
5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] has a molecular weight of 576.78 g/mol, XLogP of 10.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1',1',5',5'-tetramethyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,3'-cyclohexane] is sourced from PubChem (CID 177083148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).