2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

C40H30O2 — CID 171053112

IUPAC2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC(C)(C)c1ccc(-c2c3c(oc4ccccc43)c(-c3ccccc3-c3ccccc3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C40H30O2/c1-40(2,3)27-23-21-26(22-24-27)34-35-30-17-9-11-19-32(30)41-38(35)37(39-36(34)31-18-10-12-20-33(31)42-39)29-16-8-7-15-28(29)25-13-5-4-6-14-25/h4-24H,1-3H3
InChIKeyHWZQDZIOQIDZHU-UHFFFAOYSA-N
MW542.68 g/mol
LogP11.78
Rot. Bonds3

About 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene

2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 171053112) has the molecular formula C40H30O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID171053112
Molecular FormulaC40H30O2
Molecular Weight542.68 g/mol
Exact Mass542.22
IUPAC Name2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCC(C)(C)c1ccc(-c2c3c(oc4ccccc43)c(-c3ccccc3-c3ccccc3)c3oc4ccccc4c23)cc1
InChIInChI=1S/C40H30O2/c1-40(2,3)27-23-21-26(22-24-27)34-35-30-17-9-11-19-32(30)41-38(35)37(39-36(34)31-18-10-12-20-33(31)42-39)29-16-8-7-15-28(29)25-13-5-4-6-14-25/h4-24H,1-3H3
InChIKeyHWZQDZIOQIDZHU-UHFFFAOYSA-N
XLogP11.78
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 139477686
6-(4-tert-butylphenyl)-1-chlorodibenzofuran
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2-[4-(4-tert-butylphenyl)phenyl]-1-chlorodibenzofuran
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15-[10-(4-tert-butylphenyl)anthracen-9-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 139477793
4-[3-[6-(4-tert-butylphenyl)pyren-1-yl]phenyl]dibenzofuran
CID 58273611
N-tert-butyl-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 122413267
4-[9-(4-tert-butylphenyl)-10-dibenzofuran-4-ylanthracen-2-yl]dibenzofuran
CID 58991734
N-(4-tert-butylphenyl)-N-(2,4-diphenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130259
N-tert-butyl-N-phenyldibenzofuran-4-amine;N-(4-tert-butylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline;N-(4-tert-butylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-tert-butylphenyl)-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159249446
17,17,34,34-tetramethyl-14,31-bis(2-phenylphenyl)-12,29-dioxa-17,34-diazonianonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
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CID 176777529
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CID 140865930

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 171053112) is 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC(C)(C)c1ccc(-c2c3c(oc4ccccc43)c(-c3ccccc3-c3ccccc3)c3oc4ccccc4c23)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is HWZQDZIOQIDZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O2/c1-40(2,3)27-23-21-26(22-24-27)34-35-30-17-9-11-19-32(30)41-38(35)37(39-36(34)31-18-10-12-20-33(31)42-39)29-16-8-7-15-28(29)25-13-5-4-6-14-25/h4-24H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene?
2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 542.68 g/mol, XLogP of 11.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-12-(2-phenylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 171053112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).