9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one

C39H34O — CID 164672110

IUPAC9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5c(-c6ccccc6)c(=O)c(-c6ccccc6)c5c(c1)c2c34
InChIInChI=1S/C39H34O/c1-38(2,3)27-19-25-17-18-26-20-28(39(4,5)6)22-30-32(26)31(25)29(21-27)35-33(23-13-9-7-10-14-23)37(40)34(36(30)35)24-15-11-8-12-16-24/h7-22H,1-6H3
InChIKeyXFBRKGWUXXXVAV-UHFFFAOYSA-N
MW518.70 g/mol
LogP10.46
Rot. Bonds2

About 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one

9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one (PubChem CID 164672110) has the molecular formula C39H34O and a molecular weight of 518.70 g/mol. Its IUPAC name is 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one.

Molecular Properties

Compound Name9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one
PubChem CID164672110
Molecular FormulaC39H34O
Molecular Weight518.70 g/mol
Exact Mass518.26
IUPAC Name9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one
SMILESCC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5c(-c6ccccc6)c(=O)c(-c6ccccc6)c5c(c1)c2c34
InChIInChI=1S/C39H34O/c1-38(2,3)27-19-25-17-18-26-20-28(39(4,5)6)22-30-32(26)31(25)29(21-27)35-33(23-13-9-7-10-14-23)37(40)34(36(30)35)24-15-11-8-12-16-24/h7-22H,1-6H3
InChIKeyXFBRKGWUXXXVAV-UHFFFAOYSA-N
XLogP10.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one with MolForge

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Related Compounds

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CID 132819533
9,13-ditert-butyl-5,17-diphenylnonacyclo[19.11.1.17,11.02,20.04,18.06,16.023,28.029,33.015,34]tetratriaconta-1(32),2,4(18),5,7(34),8,10,12,14,16,19,21,23,25,27,29(33),30-heptadecaene
CID 58470908
9,13-ditert-butyl-3,19-diphenylundecacyclo[22.12.2.17,11.125,29.02,20.04,18.06,16.021,37.034,38.015,40.033,39]tetraconta-1(36),2,4(18),5,7,9,11,13,15(40),16,19,21(37),22,24(38),25,27,29(39),30,32,34-icosaene
CID 123915756
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CID 176846435
9,19-ditert-butyl-4,5,14,15-tetraphenyl-3,13-dioxahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene
CID 102096706
2,7-ditert-butylpyrene;ethane
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CID 162426507
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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one?
The IUPAC name of 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one (CID 164672110) is 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one.
What is the SMILES notation for 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one?
The canonical SMILES for 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one is CC(C)(C)c1cc2ccc3cc(C(C)(C)C)cc4c5c(-c6ccccc6)c(=O)c(-c6ccccc6)c5c(c1)c2c34.
What is the InChIKey of 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one?
The InChIKey is XFBRKGWUXXXVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O/c1-38(2,3)27-19-25-17-18-26-20-28(39(4,5)6)22-30-32(26)31(25)29(21-27)35-33(23-13-9-7-10-14-23)37(40)34(36(30)35)24-15-11-8-12-16-24/h7-22H,1-6H3.
What are the key properties of 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one?
9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one has a molecular weight of 518.70 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-3,5-diphenylpentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(18),2,5,7(19),8,10,12,14,16-nonaen-4-one is sourced from PubChem (CID 164672110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).