7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one

C60H77F3N2O2 — CID 154927095

IUPAC7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)C1=C(F)CC(F)C(C(O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)=C1F
InChIInChI=1S/C60H77F3N2O2/c1-57(2,3)38-23-27-48-42(33-38)43-34-39(58(4,5)6)24-28-49(43)64(48)31-19-15-13-17-21-52(66)54-46(61)37-47(62)55(56(54)63)53(67)22-18-14-16-20-32-65-50-29-25-40(59(7,8)9)35-44(50)45-36-41(60(10,11)12)26-30-51(45)65/h23-30,33-36,46,52,66H,13-22,31-32,37H2,1-12H3
InChIKeyKRFDNIVBDSSPTC-UHFFFAOYSA-N
MW915.28 g/mol
LogP16.81
Rot. Bonds16

About 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one

7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one (PubChem CID 154927095) has the molecular formula C60H77F3N2O2 and a molecular weight of 915.28 g/mol. Its IUPAC name is 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one.

Molecular Properties

Compound Name7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one
PubChem CID154927095
Molecular FormulaC60H77F3N2O2
Molecular Weight915.28 g/mol
Exact Mass914.59
IUPAC Name7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)C1=C(F)CC(F)C(C(O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)=C1F
InChIInChI=1S/C60H77F3N2O2/c1-57(2,3)38-23-27-48-42(33-38)43-34-39(58(4,5)6)24-28-49(43)64(48)31-19-15-13-17-21-52(66)54-46(61)37-47(62)55(56(54)63)53(67)22-18-14-16-20-32-65-50-29-25-40(59(7,8)9)35-44(50)45-36-41(60(10,11)12)26-30-51(45)65/h23-30,33-36,46,52,66H,13-22,31-32,37H2,1-12H3
InChIKeyKRFDNIVBDSSPTC-UHFFFAOYSA-N
XLogP16.81
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.28
LogP ≤ 516.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one?
The IUPAC name of 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one (CID 154927095) is 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one.
What is the SMILES notation for 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one?
The canonical SMILES for 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CCCCCCC(=O)C1=C(F)CC(F)C(C(O)CCCCCCn2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)=C1F.
What is the InChIKey of 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one?
The InChIKey is KRFDNIVBDSSPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77F3N2O2/c1-57(2,3)38-23-27-48-42(33-38)43-34-39(58(4,5)6)24-28-49(43)64(48)31-19-15-13-17-21-52(66)54-46(61)37-47(62)55(56(54)63)53(67)22-18-14-16-20-32-65-50-29-25-40(59(7,8)9)35-44(50)45-36-41(60(10,11)12)26-30-51(45)65/h23-30,33-36,46,52,66H,13-22,31-32,37H2,1-12H3.
What are the key properties of 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one?
7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one has a molecular weight of 915.28 g/mol, XLogP of 16.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,6-ditert-butylcarbazol-9-yl)-1-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxyheptyl]-2,4,6-trifluorocyclohexa-1,5-dien-1-yl]heptan-1-one is sourced from PubChem (CID 154927095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).