3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene

C49H46 — CID 87922002

IUPAC3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene
SMILESCc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc3ccccc13)c1cccc3ccccc13)C=2
InChIInChI=1S/C49H46/c1-30-27-35-28-41-43(34-19-9-10-20-34)31(2)47(49(6,7)8)46(45(41)40(35)29-42(30)48(3,4)5)44(38-25-15-21-32-17-11-13-23-36(32)38)39-26-16-22-33-18-12-14-24-37(33)39/h9-19,21-29H,20H2,1-8H3
InChIKeyAZVZLDXGSLKHDF-UHFFFAOYSA-N
MW634.91 g/mol
LogP11.22
Rot. Bonds3

About 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene

3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene (PubChem CID 87922002) has the molecular formula C49H46 and a molecular weight of 634.91 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene
PubChem CID87922002
Molecular FormulaC49H46
Molecular Weight634.91 g/mol
Exact Mass634.36
IUPAC Name3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene
SMILESCc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc3ccccc13)c1cccc3ccccc13)C=2
InChIInChI=1S/C49H46/c1-30-27-35-28-41-43(34-19-9-10-20-34)31(2)47(49(6,7)8)46(45(41)40(35)29-42(30)48(3,4)5)44(38-25-15-21-32-17-11-13-23-36(32)38)39-26-16-22-33-18-12-14-24-37(33)39/h9-19,21-29H,20H2,1-8H3
InChIKeyAZVZLDXGSLKHDF-UHFFFAOYSA-N
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene?
The IUPAC name of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene (CID 87922002) is 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene?
The canonical SMILES for 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene is Cc1cc2c(cc1C(C)(C)C)=c1c(c(C3=CC=CC3)c(C)c(C(C)(C)C)c1=C(c1cccc3ccccc13)c1cccc3ccccc13)C=2.
What is the InChIKey of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene?
The InChIKey is AZVZLDXGSLKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46/c1-30-27-35-28-41-43(34-19-9-10-20-34)31(2)47(49(6,7)8)46(45(41)40(35)29-42(30)48(3,4)5)44(38-25-15-21-32-17-11-13-23-36(32)38)39-26-16-22-33-18-12-14-24-37(33)39/h9-19,21-29H,20H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene?
3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene has a molecular weight of 634.91 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-4-(dinaphthalen-1-ylmethylidene)-2,7-dimethylfluorene is sourced from PubChem (CID 87922002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).